4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile

C35H27F3N6O2 — CID 118664322

About 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile

4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile (PubChem CID 118664322) has the molecular formula C35H27F3N6O2 and a molecular weight of 620.64 g/mol. Its IUPAC name is 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
• PubChem CID: 118664322
• Molecular Formula: C35H27F3N6O2
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.21
• IUPAC Name: 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C#N)nc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)c2)cc1
• InChI: InChI=1S/C35H27F3N6O2/c1-45-29-12-6-23(7-13-29)21-43(22-24-8-14-30(46-2)15-9-24)28-17-27(19-39)41-31(18-28)25-10-11-26-20-40-44(32(26)16-25)34-5-3-4-33(42-34)35(36,37)38/h3-18,20H,21-22H2,1-2H3
• InChIKey: PUAOOQQFPJFRDE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 89.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile (CID 118664322) is 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C#N)nc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)c2)cc1.

What is the InChIKey of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

The InChIKey is PUAOOQQFPJFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N6O2/c1-45-29-12-6-23(7-13-29)21-43(22-24-8-14-30(46-2)15-9-24)28-17-27(19-39)41-31(18-28)25-10-11-26-20-40-44(32(26)16-25)34-5-3-4-33(42-34)35(36,37)38/h3-18,20H,21-22H2,1-2H3.

What are the key properties of 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile?

4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile has a molecular weight of 620.64 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118664322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).