(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

C142H158F12N30O12 — CID 158013179

IUPAC(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC[C@@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/4C24H27F2N5O2.2C23H25F2N5O2/c4*1-3-20-24(33-23(32)31(20)4-2)7-5-6-14(10-24)8-19-18(26)13-29-22(30-19)17-12-28-21-16(17)9-15(25)11-27-21;2*1-3-19-23(32-22(31)30(19)2)6-4-5-13(9-23)7-18-17(25)12-28-21(29-18)16-11-27-20-15(16)8-14(24)10-26-20/h4*9,11-14,20H,3-8,10H2,1-2H3,(H,27,28);2*8,10-13,19H,3-7,9H2,1-2H3,(H,26,27)/t14-,20+,24+;14-,20+,24-;14-,20-,24+;14-,20-,24-;13-,19+,23-;13-,19-,23-/m111111/s1
InChIKeyFFDKOGHDHFZBTI-HUJQIRAPSA-N
MW2705.00 g/mol
LogP29.34
Rot. Bonds28

About (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 158013179) has the molecular formula C142H158F12N30O12 and a molecular weight of 2705.00 g/mol. Its IUPAC name is (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID158013179
Molecular FormulaC142H158F12N30O12
Molecular Weight2705.00 g/mol
Exact Mass2703.25
IUPAC Name(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCC[C@@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/4C24H27F2N5O2.2C23H25F2N5O2/c4*1-3-20-24(33-23(32)31(20)4-2)7-5-6-14(10-24)8-19-18(26)13-29-22(30-19)17-12-28-21-16(17)9-15(25)11-27-21;2*1-3-19-23(32-22(31)30(19)2)6-4-5-13(9-23)7-18-17(25)12-28-21(29-18)16-11-27-20-15(16)8-14(24)10-26-20/h4*9,11-14,20H,3-8,10H2,1-2H3,(H,27,28);2*8,10-13,19H,3-7,9H2,1-2H3,(H,26,27)/t14-,20+,24+;14-,20+,24-;14-,20-,24+;14-,20-,24-;13-,19+,23-;13-,19-,23-/m111111/s1
InChIKeyFFDKOGHDHFZBTI-HUJQIRAPSA-N
XLogP29.34
TPSA504.00 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002705.00
LogP ≤ 529.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 158013179) is (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is CC[C@@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(C)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CC[C@H]1N(CC)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.
What is the InChIKey of (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is FFDKOGHDHFZBTI-HUJQIRAPSA-N. The full InChI is InChI=1S/4C24H27F2N5O2.2C23H25F2N5O2/c4*1-3-20-24(33-23(32)31(20)4-2)7-5-6-14(10-24)8-19-18(26)13-29-22(30-19)17-12-28-21-16(17)9-15(25)11-27-21;2*1-3-19-23(32-22(31)30(19)2)6-4-5-13(9-23)7-18-17(25)12-28-21(29-18)16-11-27-20-15(16)8-14(24)10-26-20/h4*9,11-14,20H,3-8,10H2,1-2H3,(H,27,28);2*8,10-13,19H,3-7,9H2,1-2H3,(H,26,27)/t14-,20+,24+;14-,20+,24-;14-,20-,24+;14-,20-,24-;13-,19+,23-;13-,19-,23-/m111111/s1.
What are the key properties of (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one?
(4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 2705.00 g/mol, XLogP of 29.34, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-3,4-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one;(4R,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5R,7R)-4-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 158013179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).