2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C33H21F9N6O3 — CID 90379090

About 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 90379090) has the molecular formula C33H21F9N6O3 and a molecular weight of 720.55 g/mol. Its IUPAC name is 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 90379090
• Molecular Formula: C33H21F9N6O3
• Molecular Weight: 720.55 g/mol
• Exact Mass: 720.15
• IUPAC Name: 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: COc1cnc(-c2nn(Cc3c(F)cc(OC(F)F)cc3F)c3ccccc23)nc1N(Cc1c(F)cc(OC(F)(F)F)cc1F)c1ccncc1
• InChI: InChI=1S/C33H21F9N6O3/c1-49-28-14-44-30(29-20-4-2-3-5-27(20)48(46-29)16-22-23(34)10-18(11-24(22)35)50-32(38)39)45-31(28)47(17-6-8-43-9-7-17)15-21-25(36)12-19(13-26(21)37)51-33(40,41)42/h2-14,32H,15-16H2,1H3
• InChIKey: AUNVYENSLDCHFR-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.55
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 90379090) is 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3c(F)cc(OC(F)F)cc3F)c3ccccc23)nc1N(Cc1c(F)cc(OC(F)(F)F)cc1F)c1ccncc1.

What is the InChIKey of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is AUNVYENSLDCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F9N6O3/c1-49-28-14-44-30(29-20-4-2-3-5-27(20)48(46-29)16-22-23(34)10-18(11-24(22)35)50-32(38)39)45-31(28)47(17-6-8-43-9-7-17)15-21-25(36)12-19(13-26(21)37)51-33(40,41)42/h2-14,32H,15-16H2,1H3.

What are the key properties of 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 720.55 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(difluoromethoxy)-2,6-difluorophenyl]methyl]indazol-3-yl]-N-[[2,6-difluoro-4-(trifluoromethoxy)phenyl]methyl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 90379090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).