N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C22H23BrClN7O2 — CID 23631903

IUPACN-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNc1cccc(N2CCC(CNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)n1
InChIInChI=1S/C22H23BrClN7O2/c23-18-19(29-30-20(18)28-21(32)14-4-1-2-5-15(14)24)22(33)26-12-13-8-10-31(11-9-13)17-7-3-6-16(25)27-17/h1-7,13H,8-12H2,(H2,25,27)(H,26,33)(H2,28,29,30,32)
InChIKeyWFFSPTMHWZWRHQ-UHFFFAOYSA-N
MW532.83 g/mol
LogP3.70
Rot. Bonds6

About N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 23631903) has the molecular formula C22H23BrClN7O2 and a molecular weight of 532.83 g/mol. Its IUPAC name is N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID23631903
Molecular FormulaC22H23BrClN7O2
Molecular Weight532.83 g/mol
Exact Mass531.08
IUPAC NameN-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESNc1cccc(N2CCC(CNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)n1
InChIInChI=1S/C22H23BrClN7O2/c23-18-19(29-30-20(18)28-21(32)14-4-1-2-5-15(14)24)22(33)26-12-13-8-10-31(11-9-13)17-7-3-6-16(25)27-17/h1-7,13H,8-12H2,(H2,25,27)(H,26,33)(H2,28,29,30,32)
InChIKeyWFFSPTMHWZWRHQ-UHFFFAOYSA-N
XLogP3.70
TPSA129.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-((2-chlorobenzoyl)amino)-1-phenyl-N-(2-(1-(4-pyridinyl)-4-piperidinyl)ethyl)-1H-pyrazole-3-carboxamide
CID 23630919
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 11214480
(4-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 164120834
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(1-methyl-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 9804704
(3-Chlorophenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10621510
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11224694
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide
CID 11317669
4-bromo-5-[(2-chlorobenzoyl)amino]-N-4-pyridinyl-1H-pyrazole-3-carboxamide
CID 11373520
4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyrazole-3-carboxamide
CID 11452874
rac-4-bromo-5-[(2-chlorobenzoyl)amino]-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 11478717
(R)-4-bromo-5-(2-chlorobenzamido)-N-(2-oxoazepan-3-yl)-1H-pyrazole-3-carboxamide
CID 23630509

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 23631903) is N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is Nc1cccc(N2CCC(CNC(=O)c3[nH]nc(NC(=O)c4ccccc4Cl)c3Br)CC2)n1.
What is the InChIKey of N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is WFFSPTMHWZWRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN7O2/c23-18-19(29-30-20(18)28-21(32)14-4-1-2-5-15(14)24)22(33)26-12-13-8-10-31(11-9-13)17-7-3-6-16(25)27-17/h1-7,13H,8-12H2,(H2,25,27)(H,26,33)(H2,28,29,30,32).
What are the key properties of N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 532.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-amino-2-pyridinyl)piperidin-4-yl]methyl]-4-bromo-3-[(2-chlorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 23631903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).