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

C37H38BrN9O3 — CID 159415054

IUPACN-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESN[C@H]1CN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)CC[C@@H]1C1CC1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C26H28BrN7O.C11H10N2O2/c27-20-11-29-25-23(24(20)33-9-8-19(17-6-7-17)21(28)15-33)22(12-30-25)32-26(35)18-10-31-34(14-18)13-16-4-2-1-3-5-16;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-5,10-12,14,17,19,21H,6-9,13,15,28H2,(H,29,30)(H,32,35);1-6,8H,7H2,(H,14,15)/t19-,21+;/m1./s1
InChIKeyLPBCCMHKOCJHPN-DGXMUYMBSA-N
MW736.68 g/mol
LogP6.02
Rot. Bonds9

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

N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (PubChem CID 159415054) has the molecular formula C37H38BrN9O3 and a molecular weight of 736.68 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-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,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
PubChem CID159415054
Molecular FormulaC37H38BrN9O3
Molecular Weight736.68 g/mol
Exact Mass735.23
IUPAC NameN-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid
SMILESN[C@H]1CN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)CC[C@@H]1C1CC1.O=C(O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C26H28BrN7O.C11H10N2O2/c27-20-11-29-25-23(24(20)33-9-8-19(17-6-7-17)21(28)15-33)22(12-30-25)32-26(35)18-10-31-34(14-18)13-16-4-2-1-3-5-16;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-5,10-12,14,17,19,21H,6-9,13,15,28H2,(H,29,30)(H,32,35);1-6,8H,7H2,(H,14,15)/t19-,21+;/m1./s1
InChIKeyLPBCCMHKOCJHPN-DGXMUYMBSA-N
XLogP6.02
TPSA159.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropyl-5-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487307
N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139488150
N-[(7-bromoimidazo[1,5-a]pyridin-1-yl)methyl]-1-[(6-cyclopropyl-7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139487685
N-[1-(7-bromoimidazo[1,5-a]pyridin-1-yl)ethyl]-1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]pyrazole-4-carboxamide
CID 139488065
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-(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
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,4R)-3-amino-4-cyclopropylpiperidin-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,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid (CID 159415054) is N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-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,4R)-3-amino-4-cyclopropylpiperidin-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,4R)-3-amino-4-cyclopropylpiperidin-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]1CN(c2c(Br)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)CC[C@@H]1C1CC1.O=C(O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
The InChIKey is LPBCCMHKOCJHPN-DGXMUYMBSA-N. The full InChI is InChI=1S/C26H28BrN7O.C11H10N2O2/c27-20-11-29-25-23(24(20)33-9-8-19(17-6-7-17)21(28)15-33)22(12-30-25)32-26(35)18-10-31-34(14-18)13-16-4-2-1-3-5-16;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-5,10-12,14,17,19,21H,6-9,13,15,28H2,(H,29,30)(H,32,35);1-6,8H,7H2,(H,14,15)/t19-,21+;/m1./s1.
What are the key properties of N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-benzylpyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid?
N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-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 736.68 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-amino-4-cyclopropylpiperidin-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 159415054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).