N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H29F3N6O2 — CID 164709617

About N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164709617) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164709617
• Molecular Formula: C26H29F3N6O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H29F3N6O2/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36)
• InChIKey: PGXPZTVXKKXPMB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164709617) is N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is PGXPZTVXKKXPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-17-2-3-21(32-25(36)35-5-4-18(16-35)13-26(27,28)29)12-22(17)19-10-23(20-14-30-31-15-20)33-24(11-19)34-6-8-37-9-7-34/h2-3,10-12,14-15,18H,4-9,13,16H2,1H3,(H,30,31)(H,32,36).

What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164709617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).