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

C22H23F3N8O2 — CID 157187467

IUPAC(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)CC[C@@H](N)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-11-2-3-13-18(27-11)30-31-19(13)29-21(35)33-12-8-9-32(10-12)15-5-4-14(28-20(15)33)16(34)6-7-17(26)22(23,24)25/h2-5,12,17H,6-10,26H2,1H3,(H2,27,29,30,31,35)/t12-,17+/m0/s1
InChIKeyAPHDJERXCKKQBZ-YVEFUNNKSA-N
MW488.47 g/mol
LogP3.14
Rot. Bonds5

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

(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157187467) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID157187467
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)CC[C@@H](N)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-11-2-3-13-18(27-11)30-31-19(13)29-21(35)33-12-8-9-32(10-12)15-5-4-14(28-20(15)33)16(34)6-7-17(26)22(23,24)25/h2-5,12,17H,6-10,26H2,1H3,(H2,27,29,30,31,35)/t12-,17+/m0/s1
InChIKeyAPHDJERXCKKQBZ-YVEFUNNKSA-N
XLogP3.14
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

14-methyl-10-oxo-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242170
14-methyl-10-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242182
10-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242211
13,13-dimethyl-10-oxo-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 68322792
7-Difluoromethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [5-(7-isopropyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-pyridin-3-yl]-amide
CID 70847559
3-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 90683933
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 90683964
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 90683969
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796779
US10239876, Example 98
CID 124185622
(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
CID 162396652
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
CID 66985008

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157187467) is (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)CC[C@@H](N)C(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is APHDJERXCKKQBZ-YVEFUNNKSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-11-2-3-13-18(27-11)30-31-19(13)29-21(35)33-12-8-9-32(10-12)15-5-4-14(28-20(15)33)16(34)6-7-17(26)22(23,24)25/h2-5,12,17H,6-10,26H2,1H3,(H2,27,29,30,31,35)/t12-,17+/m0/s1.
What are the key properties of (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[(4R)-4-amino-5,5,5-trifluoropentanoyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).