2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid

C17H17Cl3N4O3 — CID 57397809

IUPAC2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27)
InChIKeyDCZRFEDKJFMNBE-UHFFFAOYSA-N
MW431.71 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid

2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 57397809) has the molecular formula C17H17Cl3N4O3 and a molecular weight of 431.71 g/mol. Its IUPAC name is 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID57397809
Molecular FormulaC17H17Cl3N4O3
Molecular Weight431.71 g/mol
Exact Mass430.04
IUPAC Name2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27)
InChIKeyDCZRFEDKJFMNBE-UHFFFAOYSA-N
XLogP3.78
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 53.78
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-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid (CID 57397809) is 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid is Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl.
What is the InChIKey of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is DCZRFEDKJFMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O3/c1-8-13(19)14(20)15(21-8)16(25)22-10-2-4-24(5-3-10)12-7-9(17(26)27)6-11(18)23-12/h6-7,10,21H,2-5H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid?
2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 431.71 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 57397809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).