1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one

C26H22ClF3N6O — CID 118212805

About 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118212805) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one
• PubChem CID: 118212805
• Molecular Formula: C26H22ClF3N6O
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one
• SMILES: O=c1ccccn1Cc1ccc(Cn2cc(C(NCc3[nH]nc4ccc(Cl)cc34)C(F)(F)F)cn2)cc1
• InChI: InChI=1S/C26H22ClF3N6O/c27-20-8-9-22-21(11-20)23(34-33-22)13-31-25(26(28,29)30)19-12-32-36(16-19)15-18-6-4-17(5-7-18)14-35-10-2-1-3-24(35)37/h1-12,16,25,31H,13-15H2,(H,33,34)
• InChIKey: AAUHMFQFFMDUKA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one?

The IUPAC name of 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118212805) is 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one.

What is the SMILES notation for 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one?

The canonical SMILES for 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cn2cc(C(NCc3[nH]nc4ccc(Cl)cc34)C(F)(F)F)cn2)cc1.

What is the InChIKey of 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one?

The InChIKey is AAUHMFQFFMDUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c27-20-8-9-22-21(11-20)23(34-33-22)13-31-25(26(28,29)30)19-12-32-36(16-19)15-18-6-4-17(5-7-18)14-35-10-2-1-3-24(35)37/h1-12,16,25,31H,13-15H2,(H,33,34).

What are the key properties of 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one?

1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 526.95 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[1-[(5-chloro-2H-indazol-3-yl)methylamino]-2,2,2-trifluoroethyl]pyrazol-1-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118212805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).