5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide

C25H22ClFN8O3S2 — CID 168885944

About 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide (PubChem CID 168885944) has the molecular formula C25H22ClFN8O3S2 and a molecular weight of 601.09 g/mol. Its IUPAC name is 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 168885944
• Molecular Formula: C25H22ClFN8O3S2
• Molecular Weight: 601.09 g/mol
• Exact Mass: 600.09
• IUPAC Name: 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide
• SMILES: CS(=O)(=O)N1CC(NC(=O)c2ccc(Cl)s2)C[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
• InChI: InChI=1S/C25H22ClFN8O3S2/c1-40(37,38)34-11-14(31-25(36)21-6-7-22(26)39-21)8-15(12-34)35-20-9-18(23-29-13-30-33-23)28-10-19(20)32-24(35)16-4-2-3-5-17(16)27/h2-7,9-10,13-15H,8,11-12H2,1H3,(H,31,36)(H,29,30,33)/t14?,15-/m0/s1
• InChIKey: ODPLGGSIFRUOAY-LOACHALJSA-N
• XLogP: 3.74
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.09
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide (CID 168885944) is 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide is CS(=O)(=O)N1CC(NC(=O)c2ccc(Cl)s2)C[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1.

What is the InChIKey of 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide?

The InChIKey is ODPLGGSIFRUOAY-LOACHALJSA-N. The full InChI is InChI=1S/C25H22ClFN8O3S2/c1-40(37,38)34-11-14(31-25(36)21-6-7-22(26)39-21)8-15(12-34)35-20-9-18(23-29-13-30-33-23)28-10-19(20)32-24(35)16-4-2-3-5-17(16)27/h2-7,9-10,13-15H,8,11-12H2,1H3,(H,31,36)(H,29,30,33)/t14?,15-/m0/s1.

What are the key properties of 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide?

5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 601.09 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(5S)-5-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]-1-methylsulfonylpiperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 168885944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).