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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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).