tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C35H33F6N5O4 — CID 147652304

IUPACtert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1
InChIInChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-26-29(18-45)46(44-31(26)35(39,40)41)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)27(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1
InChIKeyGJSXRJVFGVBNHZ-OAQYLSRUSA-N
MW701.67 g/mol
LogP6.76
Rot. Bonds9

About tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 147652304) has the molecular formula C35H33F6N5O4 and a molecular weight of 701.67 g/mol. Its IUPAC name is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID147652304
Molecular FormulaC35H33F6N5O4
Molecular Weight701.67 g/mol
Exact Mass701.24
IUPAC Nametert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1
InChIInChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-26-29(18-45)46(44-31(26)35(39,40)41)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)27(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1
InChIKeyGJSXRJVFGVBNHZ-OAQYLSRUSA-N
XLogP6.76
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

1-(4-Fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138012
Propan-2-yl 4-[5-(4-carbamoyl-2,5-difluorophenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 68021978
Propan-2-yl 4-[5-(4-carbamoyl-2-fluorophenyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 68022271
7-Ethyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821004
(7S)-7-methyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117824335
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-2-ylmethanone
CID 57394858
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
CID 118711175
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methyl-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indole-3-carboxamide
CID 118711176
(3-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155513245
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 155531760
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 147652304) is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1.
What is the InChIKey of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is GJSXRJVFGVBNHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-26-29(18-45)46(44-31(26)35(39,40)41)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)27(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1.
What are the key properties of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 701.67 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 147652304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).