N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide

C30H35F3N6O2S — CID 130337828

About N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide

N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide (PubChem CID 130337828) has the molecular formula C30H35F3N6O2S and a molecular weight of 600.71 g/mol. Its IUPAC name is N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide
• PubChem CID: 130337828
• Molecular Formula: C30H35F3N6O2S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.25
• IUPAC Name: N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCC(NS(C)(=O)=O)CC4)ccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C30H35F3N6O2S/c1-29(2,19-34)28-13-11-25(18-37-28)35-14-4-5-26-16-22-15-21(6-12-27(22)39(26)20-30(31,32)33)17-36-23-7-9-24(10-8-23)38-42(3,40)41/h6,11-13,15-16,18,23-24,35-36,38H,7-10,14,17,20H2,1-3H3
• InChIKey: YMDSSIRNIBWIGG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 111.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide (CID 130337828) is N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCC(NS(C)(=O)=O)CC4)ccc3n2CC(F)(F)F)cn1.

What is the InChIKey of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide?

The InChIKey is YMDSSIRNIBWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2S/c1-29(2,19-34)28-13-11-25(18-37-28)35-14-4-5-26-16-22-15-21(6-12-27(22)39(26)20-30(31,32)33)17-36-23-7-9-24(10-8-23)38-42(3,40)41/h6,11-13,15-16,18,23-24,35-36,38H,7-10,14,17,20H2,1-3H3.

What are the key properties of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide?

N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide has a molecular weight of 600.71 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 130337828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).