(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H22F3N7O3 — CID 158244798

IUPAC(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H22F3N7O3/c1-11-2-3-14-18(26-11)29-30-19(14)28-21(35)32-13-6-7-31(9-13)16-5-4-15(27-20(16)32)17(34)8-12(10-33)22(23,24)25/h2-5,12-13,33H,6-10H2,1H3,(H2,26,28,29,30,35)/t12-,13+/m1/s1
InChIKeySHRCGULYQPTLOH-OLZOCXBDSA-N
MW489.46 g/mol
LogP3.04
Rot. Bonds5

About (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158244798) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID158244798
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H22F3N7O3/c1-11-2-3-14-18(26-11)29-30-19(14)28-21(35)32-13-6-7-31(9-13)16-5-4-15(27-20(16)32)17(34)8-12(10-33)22(23,24)25/h2-5,12-13,33H,6-10H2,1H3,(H2,26,28,29,30,35)/t12-,13+/m1/s1
InChIKeySHRCGULYQPTLOH-OLZOCXBDSA-N
XLogP3.04
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 121351661
4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
CID 121352751
4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
CID 121352754
(9S)-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121357982
5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358090
(9S)-4-chloro-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
CID 132230494
(9S)-4-chloro-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5,8-dicarboxamide
CID 132230495
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 132230546
(9S)-5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 132230635
(9S)-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 132230652
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 132230689
(9S)-5-N-[(1R)-2,2-difluorocyclopropyl]-8-N-(6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 132230783

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158244798) is (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](CO)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is SHRCGULYQPTLOH-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-11-2-3-14-18(26-11)29-30-19(14)28-21(35)32-13-6-7-31(9-13)16-5-4-15(27-20(16)32)17(34)8-12(10-33)22(23,24)25/h2-5,12-13,33H,6-10H2,1H3,(H2,26,28,29,30,35)/t12-,13+/m1/s1.
What are the key properties of (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 489.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3R)-4,4,4-trifluoro-3-(hydroxymethyl)butanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158244798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).