2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide

C27H29F3N6O4 — CID 131995181

IUPAC2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCOc1ncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1C(=O)N[C@H]1CCOC1
InChIInChI=1S/C27H29F3N6O4/c1-5-40-24-19(23(37)33-17-6-7-39-13-17)9-16(10-31-24)20-8-15(2)21-22(34-20)26(3,4)36(25(21)38)18-11-32-35(12-18)14-27(28,29)30/h8-12,17H,5-7,13-14H2,1-4H3,(H,33,37)/t17-/m0/s1
InChIKeyOPWDLHFOEZDYDV-KRWDZBQOSA-N
MW558.56 g/mol
LogP4.02
Rot. Bonds7

About 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide

2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide (PubChem CID 131995181) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
PubChem CID131995181
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Name2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCOc1ncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1C(=O)N[C@H]1CCOC1
InChIInChI=1S/C27H29F3N6O4/c1-5-40-24-19(23(37)33-17-6-7-39-13-17)9-16(10-31-24)20-8-15(2)21-22(34-20)26(3,4)36(25(21)38)18-11-32-35(12-18)14-27(28,29)30/h8-12,17H,5-7,13-14H2,1-4H3,(H,33,37)/t17-/m0/s1
InChIKeyOPWDLHFOEZDYDV-KRWDZBQOSA-N
XLogP4.02
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(7S)-4-(5,6-dimethoxypyridine-3-carbonyl)-1-propan-2-yl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-(trifluoromethoxy)benzamide
CID 134278122
2-(5,6-dimethoxypyridin-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327629
6-(5,6-dimethoxy-3-pyridinyl)-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 66743362
2-(5,6-Dimethoxy-3-pyridinyl)-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 66743443
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxypyridin-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044907
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CID 68045063
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045070
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68045179
PI3Kgamma inhibitor 2
CID 68045182
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-ethoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769409
N-(4-(5,6-Dimethoxynicotinoyl)-1-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-b]pyridin-7-yl)-2-(trifluoromethoxy)benzamide
CID 134278627
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide (CID 131995181) is 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide is CCOc1ncc(-c2cc(C)c3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1C(=O)N[C@H]1CCOC1.
What is the InChIKey of 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide?
The InChIKey is OPWDLHFOEZDYDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-5-40-24-19(23(37)33-17-6-7-39-13-17)9-16(10-31-24)20-8-15(2)21-22(34-20)26(3,4)36(25(21)38)18-11-32-35(12-18)14-27(28,29)30/h8-12,17H,5-7,13-14H2,1-4H3,(H,33,37)/t17-/m0/s1.
What are the key properties of 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide?
2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3S)-oxolan-3-yl]-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131995181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).