1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide

C26H27F3N6OS — CID 178010533

About 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide (PubChem CID 178010533) has the molecular formula C26H27F3N6OS and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide
• PubChem CID: 178010533
• Molecular Formula: C26H27F3N6OS
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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(NC3=C(C)SCNCC3)cccc12)C(F)(F)F
• InChI: InChI=1S/C26H27F3N6OS/c1-16(26(27,28)29)24-20-7-4-8-23(34-22-9-11-30-15-37-17(22)2)21(20)12-19(33-24)6-5-10-31-25(36)18-13-32-35(3)14-18/h4-8,12-14,30,34H,1,9-11,15H2,2-3H3,(H,31,36)/b6-5+
• InChIKey: BSZONYHQOHMFNV-AATRIKPKSA-N
• XLogP: 5.31
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide (CID 178010533) is 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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(NC3=C(C)SCNCC3)cccc12)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazole-4-carboxamide?

The InChIKey is BSZONYHQOHMFNV-AATRIKPKSA-N. The full InChI is InChI=1S/C26H27F3N6OS/c1-16(26(27,28)29)24-20-7-4-8-23(34-22-9-11-30-15-37-17(22)2)21(20)12-19(33-24)6-5-10-31-25(36)18-13-32-35(3)14-18/h4-8,12-14,30,34H,1,9-11,15H2,2-3H3,(H,31,36)/b6-5+.

What are the key properties of 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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 528.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(E)-3-[5-[(7-methyl-2,3,4,5-tetrahydro-1,3-thiazepin-6-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 178010533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).