N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide

C25H31F2N7O2S — CID 57406677

About N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide

N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (PubChem CID 57406677) has the molecular formula C25H31F2N7O2S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
• PubChem CID: 57406677
• Molecular Formula: C25H31F2N7O2S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
• SMILES: CC(C)CS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC5CC5)CC4)c3)nn2)c1F
• InChI: InChI=1S/C25H31F2N7O2S/c1-17(2)16-37(35,36)30-22-6-5-21(26)25(24(22)27)34-15-23(29-31-34)19-11-20(13-28-12-19)33-9-7-32(8-10-33)14-18-3-4-18/h5-6,11-13,15,17-18,30H,3-4,7-10,14,16H2,1-2H3
• InChIKey: ZSCVMGFNJFRBAS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?

The IUPAC name of N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (CID 57406677) is N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.

What is the SMILES notation for N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?

The canonical SMILES for N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC5CC5)CC4)c3)nn2)c1F.

What is the InChIKey of N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?

The InChIKey is ZSCVMGFNJFRBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2S/c1-17(2)16-37(35,36)30-22-6-5-21(26)25(24(22)27)34-15-23(29-31-34)19-11-20(13-28-12-19)33-9-7-32(8-10-33)14-18-3-4-18/h5-6,11-13,15,17-18,30H,3-4,7-10,14,16H2,1-2H3.

What are the key properties of N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?

N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 531.63 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 57406677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).