6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C27H25F3N6O3 — CID 90391172

About 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 90391172) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 90391172
• Molecular Formula: C27H25F3N6O3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.19
• IUPAC Name: 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3C3=CCNCC3)cc2)n1
• InChI: InChI=1S/C27H25F3N6O3/c28-27(29,30)17-3-6-22(19(13-17)15-7-10-32-11-8-15)39-18-4-1-16(2-5-18)25-35-21(24(31)37)14-23(36-25)34-20-9-12-33-26(20)38/h1-7,13-14,20,32H,8-12H2,(H2,31,37)(H,33,38)(H,34,35,36)
• InChIKey: NLRYDDORRMZPNZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 90391172) is 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(NC2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3C3=CCNCC3)cc2)n1.

What is the InChIKey of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

The InChIKey is NLRYDDORRMZPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c28-27(29,30)17-3-6-22(19(13-17)15-7-10-32-11-8-15)39-18-4-1-16(2-5-18)25-35-21(24(31)37)14-23(36-25)34-20-9-12-33-26(20)38/h1-7,13-14,20,32H,8-12H2,(H2,31,37)(H,33,38)(H,34,35,36).

What are the key properties of 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?

6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-oxopyrrolidin-3-yl)amino]-2-[4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).