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

C28H35F3N6O — CID 178010146

About 1-tert-butyl-N-[3-[5-[[(3S)-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)-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide (PubChem CID 178010146) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-[5-[[(3S)-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)-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide
• PubChem CID: 178010146
• Molecular Formula: C28H35F3N6O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-tert-butyl-N-[3-[5-[[(3S)-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]3CCN(C)C3)cccc12)C(F)(F)F
• InChI: InChI=1S/C28H35F3N6O/c1-18(28(29,30)31)25-22-9-6-10-24(34-21-11-13-36(5)17-21)23(22)14-20(35-25)8-7-12-32-26(38)19-15-33-37(16-19)27(2,3)4/h6,9-10,14-16,21,34H,1,7-8,11-13,17H2,2-5H3,(H,32,38)/t21-/m0/s1
• InChIKey: KPEIIVGCDQWQQD-NRFANRHFSA-N
• XLogP: 5.24
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.24
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 1-tert-butyl-N-[3-[5-[[(3S)-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)-1-methylpyrrolidin-3-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]pyrazole-4-carboxamide (CID 178010146) is 1-tert-butyl-N-[3-[5-[[(3S)-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)-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)-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]3CCN(C)C3)cccc12)C(F)(F)F.

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

The InChIKey is KPEIIVGCDQWQQD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-18(28(29,30)31)25-22-9-6-10-24(34-21-11-13-36(5)17-21)23(22)14-20(35-25)8-7-12-32-26(38)19-15-33-37(16-19)27(2,3)4/h6,9-10,14-16,21,34H,1,7-8,11-13,17H2,2-5H3,(H,32,38)/t21-/m0/s1.

What are the key properties of 1-tert-butyl-N-[3-[5-[[(3S)-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)-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 528.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[3-[5-[[(3S)-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 178010146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).