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

C32H39F4N5O2 — CID 165373038

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

4-[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 165373038) has the molecular formula C32H39F4N5O2 and a molecular weight of 601.69 g/mol. Its IUPAC name is 4-[3-[4-[[(3R,4S)-1-tert-butyl-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-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 165373038
• Molecular Formula: C32H39F4N5O2
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.30
• IUPAC Name: 4-[3-[4-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C(C)(C)C)C[C@H]4F)cccc3n2CCC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C32H39F4N5O2/c1-31(2,3)40-16-13-26(24(33)20-40)39-25-9-6-10-28-23(25)19-22(41(28)17-14-32(34,35)36)8-7-15-38-27-12-11-21(30(42)37-4)18-29(27)43-5/h6,9-12,18-19,24,26,38-39H,13-17,20H2,1-5H3,(H,37,42)/t24-,26+/m1/s1
• InChIKey: LVBSLISTHVJWJY-RSXGOPAZSA-N
• XLogP: 6.05
• 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	601.69
LogP ≤ 5	6.05
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-[[(3R,4S)-1-tert-butyl-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-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 165373038) is 4-[3-[4-[[(3R,4S)-1-tert-butyl-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-[[(3R,4S)-1-tert-butyl-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-[[(3R,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(3,3,3-trifluoropropyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C(C)(C)C)C[C@H]4F)cccc3n2CCC(F)(F)F)c(OC)c1.

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

The InChIKey is LVBSLISTHVJWJY-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H39F4N5O2/c1-31(2,3)40-16-13-26(24(33)20-40)39-25-9-6-10-28-23(25)19-22(41(28)17-14-32(34,35)36)8-7-15-38-27-12-11-21(30(42)37-4)18-29(27)43-5/h6,9-12,18-19,24,26,38-39H,13-17,20H2,1-5H3,(H,37,42)/t24-,26+/m1/s1.

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

4-[3-[4-[[(3R,4S)-1-tert-butyl-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 601.69 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3R,4S)-1-tert-butyl-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 165373038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).