1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide

C29H34F3N7O — CID 178011598

About 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide

1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide (PubChem CID 178011598) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
• PubChem CID: 178011598
• Molecular Formula: C29H34F3N7O
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
• SMILES: C=C(c1nc(CCCNC(=O)c2cnn(C(C)(C)C)c2)cc2c(N[C@@H]3CN(C)C[C@H]3C#N)cccc12)C(F)(F)F
• InChI: InChI=1S/C29H34F3N7O/c1-18(29(30,31)32)26-22-9-6-10-24(37-25-17-38(5)15-19(25)13-33)23(22)12-21(36-26)8-7-11-34-27(40)20-14-35-39(16-20)28(2,3)4/h6,9-10,12,14,16,19,25,37H,1,7-8,11,15,17H2,2-5H3,(H,34,40)/t19-,25-/m1/s1
• InChIKey: ZADZHGVRPVFFOY-KBMIEXCESA-N
• XLogP: 4.99
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide (CID 178011598) is 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide is C=C(c1nc(CCCNC(=O)c2cnn(C(C)(C)C)c2)cc2c(N[C@@H]3CN(C)C[C@H]3C#N)cccc12)C(F)(F)F.

What is the InChIKey of 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide?

The InChIKey is ZADZHGVRPVFFOY-KBMIEXCESA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-18(29(30,31)32)26-22-9-6-10-24(37-25-17-38(5)15-19(25)13-33)23(22)12-21(36-26)8-7-11-34-27(40)20-14-35-39(16-20)28(2,3)4/h6,9-10,12,14,16,19,25,37H,1,7-8,11,15,17H2,2-5H3,(H,34,40)/t19-,25-/m1/s1.

What are the key properties of 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide?

1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide has a molecular weight of 553.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[3-[5-[[(3S,4R)-4-cyano-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178011598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).