N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide

C30H35F3N6O2S — CID 145356242

About N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide

N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide (PubChem CID 145356242) has the molecular formula C30H35F3N6O2S and a molecular weight of 600.71 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
• PubChem CID: 145356242
• Molecular Formula: C30H35F3N6O2S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.25
• IUPAC Name: N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
• SMILES: CN1CCC(NC(=O)c2ccc(NCC#Cc3cc4c(NC5CCS(=O)CC5)cccc4n3CC(F)(F)F)cn2)CC1
• InChI: InChI=1S/C30H35F3N6O2S/c1-38-14-9-21(10-15-38)37-29(40)27-8-7-23(19-35-27)34-13-3-4-24-18-25-26(36-22-11-16-42(41)17-12-22)5-2-6-28(25)39(24)20-30(31,32)33/h2,5-8,18-19,21-22,34,36H,9-17,20H2,1H3,(H,37,40)
• InChIKey: PEJJFKQFQFQVLP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.21
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-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide?

The IUPAC name of N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide (CID 145356242) is N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide is CN1CCC(NC(=O)c2ccc(NCC#Cc3cc4c(NC5CCS(=O)CC5)cccc4n3CC(F)(F)F)cn2)CC1.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide?

The InChIKey is PEJJFKQFQFQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2S/c1-38-14-9-21(10-15-38)37-29(40)27-8-7-23(19-35-27)34-13-3-4-24-18-25-26(36-22-11-16-42(41)17-12-22)5-2-6-28(25)39(24)20-30(31,32)33/h2,5-8,18-19,21-22,34,36H,9-17,20H2,1H3,(H,37,40).

What are the key properties of N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide?

N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-5-[3-[4-[(1-oxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide is sourced from PubChem (CID 145356242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).