N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C24H22BrF5N4O — CID 88569244

IUPACN-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(Br)cc1F
InChIInChI=1S/C24H22BrF5N4O/c1-2-3-19(17-9-4-14(25)12-18(17)27)32-23(35)33-21-13-31-34(16-7-5-15(26)6-8-16)20(21)10-11-22(33)24(28,29)30/h4-9,12-13,19,22H,2-3,10-11H2,1H3,(H,32,35)/t19-,22?/m0/s1
InChIKeyPKUXQZIECPYFAX-YDNXMHBPSA-N
MW557.36 g/mol
LogP6.85
Rot. Bonds5

About N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 88569244) has the molecular formula C24H22BrF5N4O and a molecular weight of 557.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID88569244
Molecular FormulaC24H22BrF5N4O
Molecular Weight557.36 g/mol
Exact Mass556.09
IUPAC NameN-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(Br)cc1F
InChIInChI=1S/C24H22BrF5N4O/c1-2-3-19(17-9-4-14(25)12-18(17)27)32-23(35)33-21-13-31-34(16-7-5-15(26)6-8-16)20(21)10-11-22(33)24(28,29)30/h4-9,12-13,19,22H,2-3,10-11H2,1H3,(H,32,35)/t19-,22?/m0/s1
InChIKeyPKUXQZIECPYFAX-YDNXMHBPSA-N
XLogP6.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.36
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
6-cyclopropyl-3-(4-fluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151334752
6-cyclopropyl-3-(2,4-difluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152001053
N-(3-ethylphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483861
3-(4-fluorophenyl)-N-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483971
N-(3,5-difluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483989
N-(4-fluoro-3-methylphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484031
3-(4-fluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484153
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484269
3-(4-fluorophenyl)-N-(3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484307
N-(2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484347
N-(3-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484428

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 88569244) is N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1ccc(Br)cc1F.
What is the InChIKey of N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is PKUXQZIECPYFAX-YDNXMHBPSA-N. The full InChI is InChI=1S/C24H22BrF5N4O/c1-2-3-19(17-9-4-14(25)12-18(17)27)32-23(35)33-21-13-31-34(16-7-5-15(26)6-8-16)20(21)10-11-22(33)24(28,29)30/h4-9,12-13,19,22H,2-3,10-11H2,1H3,(H,32,35)/t19-,22?/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 557.36 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromo-2-fluorophenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 88569244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).