1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide

C26H29F3N6OS — CID 178010732

About 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide

1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide (PubChem CID 178010732) has the molecular formula C26H29F3N6OS and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide
• PubChem CID: 178010732
• Molecular Formula: C26H29F3N6OS
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)c2cnn(C)c2)cc2c(N[C@]3(S)CCNC[C@@H]3C)cccc12)C(F)(F)F
• InChI: InChI=1S/C26H29F3N6OS/c1-16-13-30-11-9-25(16,37)34-22-8-4-7-20-21(22)12-19(33-23(20)17(2)26(27,28)29)6-5-10-31-24(36)18-14-32-35(3)15-18/h4-8,12,14-16,30,34,37H,2,9-11,13H2,1,3H3,(H,31,36)/b6-5+/t16-,25-/m0/s1
• InChIKey: WFOCHMOSRFGCCD-MORJVOTFSA-N
• XLogP: 4.65
• TPSA: 83.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide?

The IUPAC name of 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide (CID 178010732) is 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide is C=C(c1nc(/C=C/CNC(=O)c2cnn(C)c2)cc2c(N[C@]3(S)CCNC[C@@H]3C)cccc12)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide?

The InChIKey is WFOCHMOSRFGCCD-MORJVOTFSA-N. The full InChI is InChI=1S/C26H29F3N6OS/c1-16-13-30-11-9-25(16,37)34-22-8-4-7-20-21(22)12-19(33-23(20)17(2)26(27,28)29)6-5-10-31-24(36)18-14-32-35(3)15-18/h4-8,12,14-16,30,34,37H,2,9-11,13H2,1,3H3,(H,31,36)/b6-5+/t16-,25-/m0/s1.

What are the key properties of 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide?

1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(E)-3-[5-[[(3S,4S)-3-methyl-4-sulfanylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide is sourced from PubChem (CID 178010732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).