5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

C31H20F6N6O — CID 71553616

About 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 71553616) has the molecular formula C31H20F6N6O and a molecular weight of 606.53 g/mol. Its IUPAC name is 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
• PubChem CID: 71553616
• Molecular Formula: C31H20F6N6O
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.16
• IUPAC Name: 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
• SMILES: COc1cnc(-c2nn(Cc3c(F)cc(F)cc3F)c3ccccc23)nc1N(Cc1c(F)cc(F)cc1F)c1ccncc1
• InChI: InChI=1S/C31H20F6N6O/c1-44-28-14-39-30(29-20-4-2-3-5-27(20)43(41-29)16-22-25(36)12-18(33)13-26(22)37)40-31(28)42(19-6-8-38-9-7-19)15-21-23(34)10-17(32)11-24(21)35/h2-14H,15-16H2,1H3
• InChIKey: BYCLFTVBRYWWEN-UHFFFAOYSA-N
• XLogP: 7.12
• 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	606.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (CID 71553616) is 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

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

What is the InChIKey of 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

The InChIKey is BYCLFTVBRYWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F6N6O/c1-44-28-14-39-30(29-20-4-2-3-5-27(20)43(41-29)16-22-25(36)12-18(33)13-26(22)37)40-31(28)42(19-6-8-38-9-7-19)15-21-23(34)10-17(32)11-24(21)35/h2-14H,15-16H2,1H3.

What are the key properties of 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?

5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 606.53 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-pyridin-4-yl-N-[(2,4,6-trifluorophenyl)methyl]-2-[1-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 71553616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).