cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide

C27H29F4N5O — CID 178010426

About cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide (PubChem CID 178010426) has the molecular formula C27H29F4N5O and a molecular weight of 515.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide
• PubChem CID: 178010426
• Molecular Formula: C27H29F4N5O
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)[C@H]2C[C@@H]2CC#N)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C27H29F4N5O/c1-16(27(29,30)31)25-19-6-3-7-23(35-24-9-12-36(2)15-22(24)28)21(19)14-18(34-25)5-4-11-33-26(37)20-13-17(20)8-10-32/h3-7,14,17,20,22,24,35H,1,8-9,11-13,15H2,2H3,(H,33,37)/b5-4+/t17-,20-,22-,24+/m0/s1
• InChIKey: TUNCHLVBGNXTIJ-FMIROHFLSA-N
• XLogP: 4.94
• TPSA: 81.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide (CID 178010426) is cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide is C=C(c1nc(/C=C/CNC(=O)[C@H]2C[C@@H]2CC#N)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide?

The InChIKey is TUNCHLVBGNXTIJ-FMIROHFLSA-N. The full InChI is InChI=1S/C27H29F4N5O/c1-16(27(29,30)31)25-19-6-3-7-23(35-24-9-12-36(2)15-22(24)28)21(19)14-18(34-25)5-4-11-33-26(37)20-13-17(20)8-10-32/h3-7,14,17,20,22,24,35H,1,8-9,11-13,15H2,2H3,(H,33,37)/b5-4+/t17-,20-,22-,24+/m0/s1.

What are the key properties of cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide?

cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-(cyanomethyl)-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178010426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).