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

C15H15Cl2FN4O3S — CID 11718729

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
InChIKeyBGDGHNSKANYMHF-JGVFFNPUSA-N
MW421.28 g/mol
LogP3.13
Rot. Bonds4

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 11718729) has the molecular formula C15H15Cl2FN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID11718729
Molecular FormulaC15H15Cl2FN4O3S
Molecular Weight421.28 g/mol
Exact Mass420.02
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
InChIKeyBGDGHNSKANYMHF-JGVFFNPUSA-N
XLogP3.13
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 11718729) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BGDGHNSKANYMHF-JGVFFNPUSA-N. The full InChI is InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 421.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11718729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).