N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane

C30H39F4N5S — CID 145239405

About N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane

N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane (PubChem CID 145239405) has the molecular formula C30H39F4N5S and a molecular weight of 577.74 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane.

Molecular Properties

• Compound Name: N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
• PubChem CID: 145239405
• Molecular Formula: C30H39F4N5S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane
• SMILES: CC.Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(F)(F)CC3)CC2)c1
• InChI: InChI=1S/C28H33F4N5S.C2H6/c1-19-3-2-4-23(15-19)37(18-21-6-5-20(17-33-21)25-16-26(27(29)30)35-34-25)38-24-9-13-36(14-10-24)22-7-11-28(31,32)12-8-22;1-2/h2-6,15,17,22,24,27H,7-14,16,18H2,1H3;1-2H3
• InChIKey: PPJSCZFBVZJATH-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 44.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane?

The IUPAC name of N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane (CID 145239405) is N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane.

What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane?

The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane is CC.Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CCC(F)(F)CC3)CC2)c1.

What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane?

The InChIKey is PPJSCZFBVZJATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N5S.C2H6/c1-19-3-2-4-23(15-19)37(18-21-6-5-20(17-33-21)25-16-26(27(29)30)35-34-25)38-24-9-13-36(14-10-24)22-7-11-28(31,32)12-8-22;1-2/h2-6,15,17,22,24,27H,7-14,16,18H2,1H3;1-2H3.

What are the key properties of N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane?

N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane has a molecular weight of 577.74 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methylaniline;ethane is sourced from PubChem (CID 145239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).