N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide

C28H32F4N4O — CID 178011430

About N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide

N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide (PubChem CID 178011430) has the molecular formula C28H32F4N4O and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
• PubChem CID: 178011430
• Molecular Formula: C28H32F4N4O
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
• SMILES: C=C(c1nc(C2=CCC(NC(=O)C3CC3)CC2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C28H32F4N4O/c1-16(28(30,31)32)26-20-4-3-5-23(34-24-12-13-36(2)15-22(24)29)21(20)14-25(35-26)17-8-10-19(11-9-17)33-27(37)18-6-7-18/h3-5,8,14,18-19,22,24,34H,1,6-7,9-13,15H2,2H3,(H,33,37)/t19?,22-,24+/m0/s1
• InChIKey: BQMPHJURKWPHHL-DGUFBMEBSA-N
• XLogP: 5.73
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide (CID 178011430) is N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide is C=C(c1nc(C2=CCC(NC(=O)C3CC3)CC2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide?

The InChIKey is BQMPHJURKWPHHL-DGUFBMEBSA-N. The full InChI is InChI=1S/C28H32F4N4O/c1-16(28(30,31)32)26-20-4-3-5-23(34-24-12-13-36(2)15-22(24)29)21(20)14-25(35-26)17-8-10-19(11-9-17)33-27(37)18-6-7-18/h3-5,8,14,18-19,22,24,34H,1,6-7,9-13,15H2,2H3,(H,33,37)/t19?,22-,24+/m0/s1.

What are the key properties of N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide?

N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide has a molecular weight of 516.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178011430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).