N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C33H37F3N6OS — CID 170289696

About N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 170289696) has the molecular formula C33H37F3N6OS and a molecular weight of 622.76 g/mol. Its IUPAC name is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 170289696
• Molecular Formula: C33H37F3N6OS
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.27
• IUPAC Name: N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C33H37F3N6OS/c1-40(2)32-13-10-25(21-38-32)41-17-14-23(15-18-41)39-28-8-5-9-30-27(28)19-24(42(30)22-33(34,35)36)7-6-16-37-29-12-11-26(44-4)20-31(29)43-3/h5,8-13,19-21,23,37,39H,14-18,22H2,1-4H3
• InChIKey: SYNVJHOTMSQJKF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 57.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 170289696) is N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(SC)ccc1NCC#Cc1cc2c(NC3CCN(c4ccc(N(C)C)nc4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is SYNVJHOTMSQJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6OS/c1-40(2)32-13-10-25(21-38-32)41-17-14-23(15-18-41)39-28-8-5-9-30-27(28)19-24(42(30)22-33(34,35)36)7-6-16-37-29-12-11-26(44-4)20-31(29)43-3/h5,8-13,19-21,23,37,39H,14-18,22H2,1-4H3.

What are the key properties of N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 622.76 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(dimethylamino)-3-pyridinyl]piperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfanylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 170289696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).