N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide

C31H32F3N5O5S — CID 90701392

About N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide

N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 90701392) has the molecular formula C31H32F3N5O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide
• PubChem CID: 90701392
• Molecular Formula: C31H32F3N5O5S
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NS(=O)(=O)C4CC4)cn3)cc21
• InChI: InChI=1S/C31H32F3N5O5S/c1-37-27-17-25(44-29-11-5-23(18-35-29)36-45(41,42)26-9-10-26)8-4-22(27)16-28(37)30(40)39-14-12-38(13-15-39)19-21-2-6-24(7-3-21)43-20-31(32,33)34/h2-8,11,16-18,26,36H,9-10,12-15,19-20H2,1H3
• InChIKey: XVGNXUVPAJWHJI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide?

The IUPAC name of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide (CID 90701392) is N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide?

The canonical SMILES for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide is Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3ccc(NS(=O)(=O)C4CC4)cn3)cc21.

What is the InChIKey of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide?

The InChIKey is XVGNXUVPAJWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5S/c1-37-27-17-25(44-29-11-5-23(18-35-29)36-45(41,42)26-9-10-26)8-4-22(27)16-28(37)30(40)39-14-12-38(13-15-39)19-21-2-6-24(7-3-21)43-20-31(32,33)34/h2-8,11,16-18,26,36H,9-10,12-15,19-20H2,1H3.

What are the key properties of N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide?

N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 643.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 90701392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).