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

C26H22F3N7O3 — CID 90391209

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

2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 90391209) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
• PubChem CID: 90391209
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
• SMILES: Cn1nccc1-c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(NC2CCNC2=O)cc(C(N)=O)n1
• InChI: InChI=1S/C26H22F3N7O3/c1-36-21(9-11-32-36)18-12-16(39-15-4-2-14(3-5-15)26(27,28)29)6-7-17(18)24-34-20(23(30)37)13-22(35-24)33-19-8-10-31-25(19)38/h2-7,9,11-13,19H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35)
• InChIKey: ZLVKMGUEDJMPRL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 90391209) is 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

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

The canonical SMILES for 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is Cn1nccc1-c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(NC2CCNC2=O)cc(C(N)=O)n1.

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

The InChIKey is ZLVKMGUEDJMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-36-21(9-11-32-36)18-12-16(39-15-4-2-14(3-5-15)26(27,28)29)6-7-17(18)24-34-20(23(30)37)13-22(35-24)33-19-8-10-31-25(19)38/h2-7,9,11-13,19H,8,10H2,1H3,(H2,30,37)(H,31,38)(H,33,34,35).

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

2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 90391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).