1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid

C41H38F2N8O3 — CID 160769992

IUPAC1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESO=C(Nc1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C30H28F2N6O.C11H10N2O2/c31-30(32)10-5-11-37(20-30)17-22-8-4-9-23(12-22)24-13-26-27(16-34-28(26)33-14-24)36-29(39)25-15-35-38(19-25)18-21-6-2-1-3-7-21;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-4,6-9,12-16,19H,5,10-11,17-18,20H2,(H,33,34)(H,36,39);1-6,8H,7H2,(H,14,15)
InChIKeyRZELTCSKFRQOCL-UHFFFAOYSA-N
MW728.80 g/mol
LogP7.59
Rot. Bonds10

About 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid

1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (PubChem CID 160769992) has the molecular formula C41H38F2N8O3 and a molecular weight of 728.80 g/mol. Its IUPAC name is 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
PubChem CID160769992
Molecular FormulaC41H38F2N8O3
Molecular Weight728.80 g/mol
Exact Mass728.30
IUPAC Name1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESO=C(Nc1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C30H28F2N6O.C11H10N2O2/c31-30(32)10-5-11-37(20-30)17-22-8-4-9-23(12-22)24-13-26-27(16-34-28(26)33-14-24)36-29(39)25-15-35-38(19-25)18-21-6-2-1-3-7-21;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-4,6-9,12-16,19H,5,10-11,17-18,20H2,(H,33,34)(H,36,39);1-6,8H,7H2,(H,14,15)
InChIKeyRZELTCSKFRQOCL-UHFFFAOYSA-N
XLogP7.59
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
5-(2-phenylethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58182164
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624600
N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624601
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624713
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624822
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-[[(3R,4R)-3-fluoropiperidin-1-ium-4-yl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 78225888
1-[6-(3-Fluoropyridin-4-yl)-5-pyridin-3-yl-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 16117871
7-(4-Fluoro-2-methylphenylamino)-6-(4-fluoro-4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540040
7-(4-Fluorophenylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540056
7-Benzylamino-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540289

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (CID 160769992) is 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid is O=C(Nc1c[nH]c2ncc(-c3cccc(CN4CCCC(F)(F)C4)c3)cc12)c1cnn(Cc2ccccc2)c1.O=C(O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The InChIKey is RZELTCSKFRQOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O.C11H10N2O2/c31-30(32)10-5-11-37(20-30)17-22-8-4-9-23(12-22)24-13-26-27(16-34-28(26)33-14-24)36-29(39)25-15-35-38(19-25)18-21-6-2-1-3-7-21;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-4,6-9,12-16,19H,5,10-11,17-18,20H2,(H,33,34)(H,36,39);1-6,8H,7H2,(H,14,15).
What are the key properties of 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid has a molecular weight of 728.80 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[5-[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 160769992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).