(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

C24H27F2N5O2 — CID 158013183

IUPAC(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
SMILESCC[C@@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C24H27F2N5O2/c1-3-20-24(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/h9,11-14,20H,3-8,10H2,1-2H3,(H,27,28)/t14-,20+,24-/m1/s1
InChIKeyMLPOOBZHWZOVJE-WJDFUICOSA-N
MW455.51 g/mol
LogP5.02
Rot. Bonds5

About (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,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 (PubChem CID 158013183) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158013183
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(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
SMILESCC[C@@H]1N(CC)C(=O)O[C@@]12CCC[C@H](Cc1nc(-c3c[nH]c4ncc(F)cc34)ncc1F)C2
InChIInChI=1S/C24H27F2N5O2/c1-3-20-24(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/h9,11-14,20H,3-8,10H2,1-2H3,(H,27,28)/t14-,20+,24-/m1/s1
InChIKeyMLPOOBZHWZOVJE-WJDFUICOSA-N
XLogP5.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

N-[(1r,3s)-3-({5-Fluoro-2-[5-Fluoro-2-(Hydroxymethyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]pyrimidin-4-Yl}amino)cyclohexyl]pyrrolidine-1-Carboxamide
CID 119081679
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 134133980
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 134144233
N-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-2-[(E)-hydroxyiminomethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 137316409
(4S)-3-[2-[[(1R)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155513757
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89479429
(4S)-4-propan-2-yl-3-[2-[1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489827
(4S)-5,5-dimethyl-4-phenyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]-1,3-oxazolidin-2-one
CID 89827461
(8aR)-7-(4-fluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 118274368
(4S)-4-propan-2-yl-3-[2-[[(1R)-1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 91824844
US10800774, Example 17
CID 137498354

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 158013183) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is 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 (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?
The InChIKey is MLPOOBZHWZOVJE-WJDFUICOSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-3-20-24(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/h9,11-14,20H,3-8,10H2,1-2H3,(H,27,28)/t14-,20+,24-/m1/s1.
What are the key properties of (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,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 has a molecular weight of 455.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158013183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).