[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C47H43F7N12O2 — CID 167572771

IUPAC[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1.Cc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c2cc(F)ccc2n1
InChIInChI=1S/C24H22F4N6O.C23H21F3N6O/c1-12-9-17(16-10-14(25)5-6-18(16)29-12)23(35)34-8-7-15-21(13(34)2)31-33(4)22(15)19-11-20(24(26,27)28)32(3)30-19;1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h5-6,9-11,13H,7-8H2,1-4H3;4-7,9,11-13H,8,10H2,1-3H3/t2*13-/m00/s1
InChIKeyGDAHHFJIFUVEMR-CHNGVTQJSA-N
MW940.93 g/mol
LogP8.74
Rot. Bonds4

About [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 167572771) has the molecular formula C47H43F7N12O2 and a molecular weight of 940.93 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID167572771
Molecular FormulaC47H43F7N12O2
Molecular Weight940.93 g/mol
Exact Mass940.35
IUPAC Name[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1.Cc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c2cc(F)ccc2n1
InChIInChI=1S/C24H22F4N6O.C23H21F3N6O/c1-12-9-17(16-10-14(25)5-6-18(16)29-12)23(35)34-8-7-15-21(13(34)2)31-33(4)22(15)19-11-20(24(26,27)28)32(3)30-19;1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h5-6,9-11,13H,7-8H2,1-4H3;4-7,9,11-13H,8,10H2,1-3H3/t2*13-/m00/s1
InChIKeyGDAHHFJIFUVEMR-CHNGVTQJSA-N
XLogP8.74
TPSA137.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.93
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone 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

4-amino-7-fluoro-1-methyl-N-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 163383378
US11597728, Example 97
CID 160312974
US11597728, Example 101
CID 168058532
US11597728, Example 250
CID 168058605
US11597728, Example 373
CID 168058673
1-Propan-2-yl-1'-(quinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967823
2-Tert-butyl-1'-(quinoline-6-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937980
US11597728, Example 98
CID 146454772
US11597728, Example 45
CID 146455171
US11597728, Example 42
CID 146455221
US11597728, Example 434
CID 146455324
US11597728, Example 436
CID 146480884

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 167572771) is [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)n(C)n3)c2CCN1C(=O)c1ccc2ncccc2c1.Cc1cc(C(=O)N2CCc3c(nn(C)c3-c3cc(C(F)(F)F)n(C)n3)[C@@H]2C)c2cc(F)ccc2n1.
What is the InChIKey of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is GDAHHFJIFUVEMR-CHNGVTQJSA-N. The full InChI is InChI=1S/C24H22F4N6O.C23H21F3N6O/c1-12-9-17(16-10-14(25)5-6-18(16)29-12)23(35)34-8-7-15-21(13(34)2)31-33(4)22(15)19-11-20(24(26,27)28)32(3)30-19;1-13-20-16(21(31(3)29-20)18-12-19(23(24,25)26)30(2)28-18)8-10-32(13)22(33)15-6-7-17-14(11-15)5-4-9-27-17/h5-6,9-11,13H,7-8H2,1-4H3;4-7,9,11-13H,8,10H2,1-3H3/t2*13-/m00/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 940.93 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-fluoro-2-methylquinolin-4-yl)methanone;[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 167572771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).