N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid

C34H34BrN9O3 — CID 162263487

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H24BrN7O.C11H10N2O2/c24-18-10-26-22-20(21(18)30-8-4-7-17(25)14-30)19(11-27-22)29-23(32)16-9-28-31(13-16)12-15-5-2-1-3-6-15;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,9-11,13,17H,4,7-8,12,14,25H2,(H,26,27)(H,29,32);1-6,8H,7H2,(H,14,15)/t17-;/m1./s1
InChIKeyZZOQWWSGGCLCGB-UNTBIKODSA-N
MW696.61 g/mol
LogP5.38
Rot. Bonds8

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (PubChem CID 162263487) has the molecular formula C34H34BrN9O3 and a molecular weight of 696.61 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
PubChem CID162263487
Molecular FormulaC34H34BrN9O3
Molecular Weight696.61 g/mol
Exact Mass695.20
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C23H24BrN7O.C11H10N2O2/c24-18-10-26-22-20(21(18)30-8-4-7-17(25)14-30)19(11-27-22)29-23(32)16-9-28-31(13-16)12-15-5-2-1-3-6-15;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,9-11,13,17H,4,7-8,12,14,25H2,(H,26,27)(H,29,32);1-6,8H,7H2,(H,14,15)/t17-;/m1./s1
InChIKeyZZOQWWSGGCLCGB-UNTBIKODSA-N
XLogP5.38
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.61
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid 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

N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(5,6-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487504
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide
CID 71677956
N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 71678288
N-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 71678291
1-benzyl-1H-pyrazole-4-carboxylic acid [4-((R)-3-amino-piperidin-1-yl)-5-trifluoromethyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-amide
CID 71679139
1-(4-Fluoro-benzyl)-1H-pyrazole-4-carboxylic acid [4-((R)-3-amino-piperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-amide
CID 71679466
1-Benzyl-1H-pyrazole-4-carboxylic acid (5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-amide
CID 117804973
4-[(3R)-3-aminopiperidin-1-yl]-3-[1-benzyl-4-[(5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbamoyl]pyrazol-3-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 136622028
1-benzyl-N-[5-[3-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
CID 160084432
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine
CID 161407925
1-benzyl-N-[5-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
CID 161576098
[(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 162454079

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (CID 162263487) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1.O=C(O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The InChIKey is ZZOQWWSGGCLCGB-UNTBIKODSA-N. The full InChI is InChI=1S/C23H24BrN7O.C11H10N2O2/c24-18-10-26-22-20(21(18)30-8-4-7-17(25)14-30)19(11-27-22)29-23(32)16-9-28-31(13-16)12-15-5-2-1-3-6-15;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-3,5-6,9-11,13,17H,4,7-8,12,14,25H2,(H,26,27)(H,29,32);1-6,8H,7H2,(H,14,15)/t17-;/m1./s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid has a molecular weight of 696.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid is sourced from PubChem (CID 162263487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).