1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C21H24F3N3O4 — CID 139460969

About 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 139460969) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
• PubChem CID: 139460969
• Molecular Formula: C21H24F3N3O4
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.17
• IUPAC Name: 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
• SMILES: CC(C)Oc1cc2c(OCC[C@@H]3C[C@@H](CC(F)(F)F)C(=O)N3)nccc2cc1C(N)=O
• InChI: InChI=1S/C21H24F3N3O4/c1-11(2)31-17-9-15-12(8-16(17)18(25)28)3-5-26-20(15)30-6-4-14-7-13(19(29)27-14)10-21(22,23)24/h3,5,8-9,11,13-14H,4,6-7,10H2,1-2H3,(H2,25,28)(H,27,29)/t13-,14+/m0/s1
• InChIKey: HRMWCHIAGKXMMM-UONOGXRCSA-N
• XLogP: 3.35
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The IUPAC name of 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 139460969) is 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The canonical SMILES for 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC[C@@H]3C[C@@H](CC(F)(F)F)C(=O)N3)nccc2cc1C(N)=O.

What is the InChIKey of 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The InChIKey is HRMWCHIAGKXMMM-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-11(2)31-17-9-15-12(8-16(17)18(25)28)3-5-26-20(15)30-6-4-14-7-13(19(29)27-14)10-21(22,23)24/h3,5,8-9,11,13-14H,4,6-7,10H2,1-2H3,(H2,25,28)(H,27,29)/t13-,14+/m0/s1.

What are the key properties of 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?

1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 139460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).