N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid

C32H31F3N6O5S — CID 66589721

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66589721) has the molecular formula C32H31F3N6O5S and a molecular weight of 668.70 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66589721
• Molecular Formula: C32H31F3N6O5S
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.20
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)CN(S(=O)(=O)c3cccnc3)CC5)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30N6O3S.C2HF3O2/c31-17-21-3-5-22(6-4-21)19-35-13-9-24(10-14-35)33-30(37)23-7-8-28-26(16-23)27-20-36(15-11-29(27)34-28)40(38,39)25-2-1-12-32-18-25;3-2(4,5)1(6)7/h1-8,12,16,18,24,34H,9-11,13-15,19-20H2,(H,33,37);(H,6,7)
• InChIKey: JNMSRXVLVJHROO-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 159.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid (CID 66589721) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCC(NC(=O)c3ccc4[nH]c5c(c4c3)CN(S(=O)(=O)c3cccnc3)CC5)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JNMSRXVLVJHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3S.C2HF3O2/c31-17-21-3-5-22(6-4-21)19-35-13-9-24(10-14-35)33-30(37)23-7-8-28-26(16-23)27-20-36(15-11-29(27)34-28)40(38,39)25-2-1-12-32-18-25;3-2(4,5)1(6)7/h1-8,12,16,18,24,34H,9-11,13-15,19-20H2,(H,33,37);(H,6,7).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.70 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-2-pyridin-3-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66589721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).