2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid

C17H17BrClFN4O3 — CID 59406849

IUPAC2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccn3)C[C@@H]2F)c(Cl)c1Br
InChIInChI=1S/C17H17BrClFN4O3/c1-8-13(18)14(19)15(22-8)16(25)23-11-3-5-24(7-10(11)20)12-6-9(17(26)27)2-4-21-12/h2,4,6,10-11,22H,3,5,7H2,1H3,(H,23,25)(H,26,27)/t10-,11+/m0/s1
InChIKeyFXKDJYQWBJQOSB-WDEREUQCSA-N
MW459.70 g/mol
LogP3.18
Rot. Bonds4

About 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid

2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 59406849) has the molecular formula C17H17BrClFN4O3 and a molecular weight of 459.70 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID59406849
Molecular FormulaC17H17BrClFN4O3
Molecular Weight459.70 g/mol
Exact Mass458.02
IUPAC Name2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccn3)C[C@@H]2F)c(Cl)c1Br
InChIInChI=1S/C17H17BrClFN4O3/c1-8-13(18)14(19)15(22-8)16(25)23-11-3-5-24(7-10(11)20)12-6-9(17(26)27)2-4-21-12/h2,4,6,10-11,22H,3,5,7H2,1H3,(H,23,25)(H,26,27)/t10-,11+/m0/s1
InChIKeyFXKDJYQWBJQOSB-WDEREUQCSA-N
XLogP3.18
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid (CID 59406849) is 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3cc(C(=O)O)ccn3)C[C@@H]2F)c(Cl)c1Br.
What is the InChIKey of 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is FXKDJYQWBJQOSB-WDEREUQCSA-N. The full InChI is InChI=1S/C17H17BrClFN4O3/c1-8-13(18)14(19)15(22-8)16(25)23-11-3-5-24(7-10(11)20)12-6-9(17(26)27)2-4-21-12/h2,4,6,10-11,22H,3,5,7H2,1H3,(H,23,25)(H,26,27)/t10-,11+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid?
2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 459.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59406849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).