4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C30H35F4N5O2 — CID 165373045

About 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 165373045) has the molecular formula C30H35F4N5O2 and a molecular weight of 573.64 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 165373045
• Molecular Formula: C30H35F4N5O2
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.27
• IUPAC Name: 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)NC)cc2OC)n3CCC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C30H35F4N5O2/c1-4-38-15-12-25(23(31)19-38)37-24-8-5-9-27-22(24)18-21(39(27)16-13-30(32,33)34)7-6-14-36-26-11-10-20(29(40)35-2)17-28(26)41-3/h5,8-11,17-18,23,25,36-37H,4,12-16,19H2,1-3H3,(H,35,40)/t23-,25+/m0/s1
• InChIKey: ICIDFVLBEZVVSP-UKILVPOCSA-N
• XLogP: 5.27
• TPSA: 70.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.27
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 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 165373045) is 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CCN1CC[C@@H](Nc2cccc3c2cc(C#CCNc2ccc(C(=O)NC)cc2OC)n3CCC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The InChIKey is ICIDFVLBEZVVSP-UKILVPOCSA-N. The full InChI is InChI=1S/C30H35F4N5O2/c1-4-38-15-12-25(23(31)19-38)37-24-8-5-9-27-22(24)18-21(39(27)16-13-30(32,33)34)7-6-14-36-26-11-10-20(29(40)35-2)17-28(26)41-3/h5,8-11,17-18,23,25,36-37H,4,12-16,19H2,1-3H3,(H,35,40)/t23-,25+/m0/s1.

What are the key properties of 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 573.64 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 165373045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).