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

C25H27F4N5OS — CID 178011545

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

N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 178011545) has the molecular formula C25H27F4N5OS and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 178011545
• Molecular Formula: C25H27F4N5OS
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
• SMILES: C=C(c1nc(CCCNC(=O)c2cncs2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C25H27F4N5OS/c1-15(25(27,28)29)23-17-6-3-7-20(33-21-8-10-34(2)13-19(21)26)18(17)11-16(32-23)5-4-9-31-24(35)22-12-30-14-36-22/h3,6-7,11-12,14,19,21,33H,1,4-5,8-10,13H2,2H3,(H,31,35)/t19-,21+/m0/s1
• InChIKey: KZNNCYLQOFWDBH-PZJWPPBQSA-N
• XLogP: 5.08
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide (CID 178011545) is N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide is C=C(c1nc(CCCNC(=O)c2cncs2)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

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

The InChIKey is KZNNCYLQOFWDBH-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H27F4N5OS/c1-15(25(27,28)29)23-17-6-3-7-20(33-21-8-10-34(2)13-19(21)26)18(17)11-16(32-23)5-4-9-31-24(35)22-12-30-14-36-22/h3,6-7,11-12,14,19,21,33H,1,4-5,8-10,13H2,2H3,(H,31,35)/t19-,21+/m0/s1.

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

N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178011545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).