3-acetamido-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]pyrazolidine-4-carboxamide

C27H33F4N7O2 — CID 178011608

About 3-acetamido-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]pyrazolidine-4-carboxamide

3-acetamido-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]pyrazolidine-4-carboxamide (PubChem CID 178011608) has the molecular formula C27H33F4N7O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 3-acetamido-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]pyrazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-acetamido-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]pyrazolidine-4-carboxamide
• PubChem CID: 178011608
• Molecular Formula: C27H33F4N7O2
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.26
• IUPAC Name: 3-acetamido-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]pyrazolidine-4-carboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)C2CNNC2NC(C)=O)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F
• InChI: InChI=1S/C27H33F4N7O2/c1-15(27(29,30)31)24-18-7-4-8-22(36-23-9-11-38(3)14-21(23)28)19(18)12-17(35-24)6-5-10-32-26(40)20-13-33-37-25(20)34-16(2)39/h4-8,12,20-21,23,25,33,36-37H,1,9-11,13-14H2,2-3H3,(H,32,40)(H,34,39)/b6-5+/t20?,21-,23+,25?/m0/s1
• InChIKey: JTJUPQONNRVLEW-DSJPYXQWSA-N
• XLogP: 2.58
• TPSA: 110.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-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]pyrazolidine-4-carboxamide?

The IUPAC name of 3-acetamido-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]pyrazolidine-4-carboxamide (CID 178011608) is 3-acetamido-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]pyrazolidine-4-carboxamide.

What is the SMILES notation for 3-acetamido-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]pyrazolidine-4-carboxamide?

The canonical SMILES for 3-acetamido-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]pyrazolidine-4-carboxamide is C=C(c1nc(/C=C/CNC(=O)C2CNNC2NC(C)=O)cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12)C(F)(F)F.

What is the InChIKey of 3-acetamido-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]pyrazolidine-4-carboxamide?

The InChIKey is JTJUPQONNRVLEW-DSJPYXQWSA-N. The full InChI is InChI=1S/C27H33F4N7O2/c1-15(27(29,30)31)24-18-7-4-8-22(36-23-9-11-38(3)14-21(23)28)19(18)12-17(35-24)6-5-10-32-26(40)20-13-33-37-25(20)34-16(2)39/h4-8,12,20-21,23,25,33,36-37H,1,9-11,13-14H2,2-3H3,(H,32,40)(H,34,39)/b6-5+/t20?,21-,23+,25?/m0/s1.

What are the key properties of 3-acetamido-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]pyrazolidine-4-carboxamide?

3-acetamido-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]pyrazolidine-4-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-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]pyrazolidine-4-carboxamide is sourced from PubChem (CID 178011608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).