(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H20F3N7O2 — CID 158333939

IUPAC(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cn[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H20F3N7O2/c1-11(21(22,23)24)6-17(32)14-2-3-16-19(27-14)31(13-4-5-30(16)10-13)20(33)28-18-7-12-8-26-29-15(12)9-25-18/h2-3,7-9,11,13H,4-6,10H2,1H3,(H,26,29)(H,25,28,33)/t11-,13-/m0/s1
InChIKeyGQIUAVCHNPUDTH-AAEUAGOBSA-N
MW459.43 g/mol
LogP3.75
Rot. Bonds4

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

(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158333939) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID158333939
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cn[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F
InChIInChI=1S/C21H20F3N7O2/c1-11(21(22,23)24)6-17(32)14-2-3-16-19(27-14)31(13-4-5-30(16)10-13)20(33)28-18-7-12-8-26-29-15(12)9-25-18/h2-3,7-9,11,13H,4-6,10H2,1H3,(H,26,29)(H,25,28,33)/t11-,13-/m0/s1
InChIKeyGQIUAVCHNPUDTH-AAEUAGOBSA-N
XLogP3.75
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958792
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958840
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958842
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024498
1-(4-benzoylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729274
3-methyl-1-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]imidazolidine-2,4-dione
CID 71254349
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(fluoromethyl)pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72705807
5,7-dimethyl-1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72720769
3-cyclopropyl-1-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]piperazin-2-one
CID 155484406
1-methyl-3-propan-2-yl-4-[3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]piperazin-2-one
CID 155484410
1-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-propan-2-ylpiperazin-2-one
CID 155484594
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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158333939) is (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc3cn[nH]c3cn1)[C@H]1CCN2C1)C(F)(F)F.
What is the InChIKey of (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GQIUAVCHNPUDTH-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-11(21(22,23)24)6-17(32)14-2-3-16-19(27-14)31(13-4-5-30(16)10-13)20(33)28-18-7-12-8-26-29-15(12)9-25-18/h2-3,7-9,11,13H,4-6,10H2,1H3,(H,26,29)(H,25,28,33)/t11-,13-/m0/s1.
What are the key properties of (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158333939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).