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

C15H15Cl2FN4O3S — CID 59406848

IUPAC2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2F)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(19-6)13(23)20-8-2-3-22(4-7(8)18)15-21-9(5-26-15)14(24)25/h5,7-8,19H,2-4H2,1H3,(H,20,23)(H,24,25)
InChIKeyGCUQYDCIBKCEAA-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.13
Rot. Bonds4

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

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59406848) has the molecular formula C15H15Cl2FN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59406848
Molecular FormulaC15H15Cl2FN4O3S
Molecular Weight421.28 g/mol
Exact Mass420.02
IUPAC Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2F)c(Cl)c1Cl
InChIInChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(19-6)13(23)20-8-2-3-22(4-7(8)18)15-21-9(5-26-15)14(24)25/h5,7-8,19H,2-4H2,1H3,(H,20,23)(H,24,25)
InChIKeyGCUQYDCIBKCEAA-UHFFFAOYSA-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-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59406848) is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2F)c(Cl)c1Cl.
What is the InChIKey of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GCUQYDCIBKCEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(19-6)13(23)20-8-2-3-22(4-7(8)18)15-21-9(5-26-15)14(24)25/h5,7-8,19H,2-4H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-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-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59406848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).