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

C114H119F10N25O13 — CID 159197201

IUPAC(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate
SMILESCC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CCN1C[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)CC1=O.COC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C.C[C@@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.C[C@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C24H25F2N5O4.C23H23F2N5O4.C23H25F2N5O.2C22H23F2N5O2/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21;1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20;1-2-30-13-23(9-20(30)31)5-3-4-14(8-23)6-19-18(25)12-28-22(29-19)17-11-27-21-16(17)7-15(24)10-26-21;2*1-12-22(31-21(30)29(12)2)5-3-4-13(8-22)6-18-17(24)11-27-20(28-18)16-10-26-19-15(16)7-14(23)9-25-19/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28);6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32);7,10-12,14H,2-6,8-9,13H2,1H3,(H,26,27);2*7,9-13H,3-6,8H2,1-2H3,(H,25,26)/t13?,14-,24+;12?,13-,23+;14-,23+;12-,13+,22-;12-,13-,22+/m11101/s1
InChIKeyKOUUYJIRABQTBM-DPGXYOKJSA-N
MW2237.35 g/mol
LogP20.23
Rot. Bonds20

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

(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate (PubChem CID 159197201) has the molecular formula C114H119F10N25O13 and a molecular weight of 2237.35 g/mol. Its IUPAC name is (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate
PubChem CID159197201
Molecular FormulaC114H119F10N25O13
Molecular Weight2237.35 g/mol
Exact Mass2235.93
IUPAC Name(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate
SMILESCC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CCN1C[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)CC1=O.COC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C.C[C@@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.C[C@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C24H25F2N5O4.C23H23F2N5O4.C23H25F2N5O.2C22H23F2N5O2/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21;1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20;1-2-30-13-23(9-20(30)31)5-3-4-14(8-23)6-19-18(25)12-28-22(29-19)17-11-27-21-16(17)7-15(24)10-26-21;2*1-12-22(31-21(30)29(12)2)5-3-4-13(8-22)6-18-17(24)11-27-20(28-18)16-10-26-19-15(16)7-14(23)9-25-19/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28);6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32);7,10-12,14H,2-6,8-9,13H2,1H3,(H,26,27);2*7,9-13H,3-6,8H2,1-2H3,(H,25,26)/t13?,14-,24+;12?,13-,23+;14-,23+;12-,13+,22-;12-,13-,22+/m11101/s1
InChIKeyKOUUYJIRABQTBM-DPGXYOKJSA-N
XLogP20.23
TPSA474.37 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002237.35
LogP ≤ 520.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate (CID 159197201) is (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate is CC1N(CC(=O)O)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.CCN1C[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)CC1=O.COC(=O)CN1C(=O)O[C@]2(CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)C1C.C[C@@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.C[C@H]1N(C)C(=O)O[C@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2.
What is the InChIKey of (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate?
The InChIKey is KOUUYJIRABQTBM-DPGXYOKJSA-N. The full InChI is InChI=1S/C24H25F2N5O4.C23H23F2N5O4.C23H25F2N5O.2C22H23F2N5O2/c1-13-24(35-23(33)31(13)12-20(32)34-2)5-3-4-14(8-24)6-19-18(26)11-29-22(30-19)17-10-28-21-16(17)7-15(25)9-27-21;1-12-23(34-22(33)30(12)11-19(31)32)4-2-3-13(7-23)5-18-17(25)10-28-21(29-18)16-9-27-20-15(16)6-14(24)8-26-20;1-2-30-13-23(9-20(30)31)5-3-4-14(8-23)6-19-18(25)12-28-22(29-19)17-11-27-21-16(17)7-15(24)10-26-21;2*1-12-22(31-21(30)29(12)2)5-3-4-13(8-22)6-18-17(24)11-27-20(28-18)16-10-26-19-15(16)7-14(23)9-25-19/h7,9-11,13-14H,3-6,8,12H2,1-2H3,(H,27,28);6,8-10,12-13H,2-5,7,11H2,1H3,(H,26,27)(H,31,32);7,10-12,14H,2-6,8-9,13H2,1H3,(H,26,27);2*7,9-13H,3-6,8H2,1-2H3,(H,25,26)/t13?,14-,24+;12?,13-,23+;14-,23+;12-,13+,22-;12-,13-,22+/m11101/s1.
What are the key properties of (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate?
(5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate has a molecular weight of 2237.35 g/mol, XLogP of 20.23, 20 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-ethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-azaspiro[4.5]decan-3-one;(4R,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;(4S,5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,4-dimethyl-1-oxa-3-azaspiro[4.5]decan-2-one;2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetic acid;methyl 2-[(5S,7R)-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 159197201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).