1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid

C25H23ClFN5O3S2 — CID 142798094

About 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid (PubChem CID 142798094) has the molecular formula C25H23ClFN5O3S2 and a molecular weight of 560.08 g/mol. Its IUPAC name is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid
• PubChem CID: 142798094
• Molecular Formula: C25H23ClFN5O3S2
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.09
• IUPAC Name: 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3C=CC(C(=O)O)=CC3)c(F)c2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H23ClFN5O3S2/c1-14-3-2-6-32(14)12-20-21(19-10-17(26)13-36-19)29-25(37-20)30-23(33)16-9-18(27)22(28-11-16)31-7-4-15(5-8-31)24(34)35/h4-5,7,9-11,13-14H,2-3,6,8,12H2,1H3,(H,34,35)(H,29,30,33)/t14-/m1/s1
• InChIKey: WXDXEDUKROTCRW-CQSZACIVSA-N
• XLogP: 5.64
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid?

The IUPAC name of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid (CID 142798094) is 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3C=CC(C(=O)O)=CC3)c(F)c2)nc1-c1cc(Cl)cs1.

What is the InChIKey of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid?

The InChIKey is WXDXEDUKROTCRW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClFN5O3S2/c1-14-3-2-6-32(14)12-20-21(19-10-17(26)13-36-19)29-25(37-20)30-23(33)16-9-18(27)22(28-11-16)31-7-4-15(5-8-31)24(34)35/h4-5,7,9-11,13-14H,2-3,6,8,12H2,1H3,(H,34,35)(H,29,30,33)/t14-/m1/s1.

What are the key properties of 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid?

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid has a molecular weight of 560.08 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-3-fluoro-2-pyridinyl]-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 142798094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).