N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C33H26F4N6O — CID 71553263

About N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553263) has the molecular formula C33H26F4N6O and a molecular weight of 598.60 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 71553263
• Molecular Formula: C33H26F4N6O
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: COc1cnc(-c2nn(Cc3ccc(C)c(F)c3F)c3ccccc23)nc1N(Cc1ccc(C)c(F)c1F)c1ccncc1
• InChI: InChI=1S/C33H26F4N6O/c1-19-8-10-21(29(36)27(19)34)17-42(23-12-14-38-15-13-23)33-26(44-3)16-39-32(40-33)31-24-6-4-5-7-25(24)43(41-31)18-22-11-9-20(2)28(35)30(22)37/h4-16H,17-18H2,1-3H3
• InChIKey: JTTNDVKUBBMBSD-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553263) is N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

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

The canonical SMILES for N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is COc1cnc(-c2nn(Cc3ccc(C)c(F)c3F)c3ccccc23)nc1N(Cc1ccc(C)c(F)c1F)c1ccncc1.

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

The InChIKey is JTTNDVKUBBMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N6O/c1-19-8-10-21(29(36)27(19)34)17-42(23-12-14-38-15-13-23)33-26(44-3)16-39-32(40-33)31-24-6-4-5-7-25(24)43(41-31)18-22-11-9-20(2)28(35)30(22)37/h4-16H,17-18H2,1-3H3.

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

N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 598.60 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-difluoro-4-methylphenyl)methyl]-2-[1-[(2,3-difluoro-4-methylphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).