ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide

C32H41F4N5O2 — CID 177178324

About ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide

ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide (PubChem CID 177178324) has the molecular formula C32H41F4N5O2 and a molecular weight of 603.71 g/mol. Its IUPAC name is ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide
• PubChem CID: 177178324
• Molecular Formula: C32H41F4N5O2
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.32
• IUPAC Name: ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide
• SMILES: CC.COc1cc(C(=O)NC(C)C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C30H35F4N5O2.C2H6/c1-19(2)36-29(40)20-10-11-26(28(15-20)41-4)35-13-6-7-21-16-22-24(37-25-12-14-38(3)17-23(25)31)8-5-9-27(22)39(21)18-30(32,33)34;1-2/h5,8-11,15-16,19,23,25,35,37H,12-14,17-18H2,1-4H3,(H,36,40);1-2H3
• InChIKey: DGMKJOYWJZBZHB-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 70.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide?

The IUPAC name of ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide (CID 177178324) is ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide.

What is the SMILES notation for ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide?

The canonical SMILES for ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide is CC.COc1cc(C(=O)NC(C)C)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.

What is the InChIKey of ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide?

The InChIKey is DGMKJOYWJZBZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O2.C2H6/c1-19(2)36-29(40)20-10-11-26(28(15-20)41-4)35-13-6-7-21-16-22-24(37-25-12-14-38(3)17-23(25)31)8-5-9-27(22)39(21)18-30(32,33)34;1-2/h5,8-11,15-16,19,23,25,35,37H,12-14,17-18H2,1-4H3,(H,36,40);1-2H3.

What are the key properties of ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide?

ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide has a molecular weight of 603.71 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 177178324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).