2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide

C17H19BrClN5O2 — CID 11419319

IUPAC2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br
InChIInChI=1S/C17H19BrClN5O2/c1-9-12(18)8-13(21-9)17(26)22-11-2-4-24(5-3-11)15-7-10(16(20)25)6-14(19)23-15/h6-8,11,21H,2-5H2,1H3,(H2,20,25)(H,22,26)
InChIKeyVGWPPOZAIBGCIA-UHFFFAOYSA-N
MW440.73 g/mol
LogP2.63
Rot. Bonds4

About 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide

2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide (PubChem CID 11419319) has the molecular formula C17H19BrClN5O2 and a molecular weight of 440.73 g/mol. Its IUPAC name is 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide
PubChem CID11419319
Molecular FormulaC17H19BrClN5O2
Molecular Weight440.73 g/mol
Exact Mass439.04
IUPAC Name2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br
InChIInChI=1S/C17H19BrClN5O2/c1-9-12(18)8-13(21-9)17(26)22-11-2-4-24(5-3-11)15-7-10(16(20)25)6-14(19)23-15/h6-8,11,21H,2-5H2,1H3,(H2,20,25)(H,22,26)
InChIKeyVGWPPOZAIBGCIA-UHFFFAOYSA-N
XLogP2.63
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.73
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide?
The IUPAC name of 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide (CID 11419319) is 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide.
What is the SMILES notation for 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide?
The canonical SMILES for 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br.
What is the InChIKey of 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide?
The InChIKey is VGWPPOZAIBGCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN5O2/c1-9-12(18)8-13(21-9)17(26)22-11-2-4-24(5-3-11)15-7-10(16(20)25)6-14(19)23-15/h6-8,11,21H,2-5H2,1H3,(H2,20,25)(H,22,26).
What are the key properties of 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide?
2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide has a molecular weight of 440.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-6-chloropyridine-4-carboxamide is sourced from PubChem (CID 11419319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).