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

C35H27F3N6O2 — CID 118664322

IUPAC4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C#N)nc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)c2)cc1
InChIInChI=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
InChIKeyPUAOOQQFPJFRDE-UHFFFAOYSA-N
MW620.64 g/mol
LogP7.60
Rot. Bonds9

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 Name4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
PubChem CID118664322
Molecular FormulaC35H27F3N6O2
Molecular Weight620.64 g/mol
Exact Mass620.21
IUPAC Name4-[bis[(4-methoxyphenyl)methyl]amino]-6-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C#N)nc(-c3ccc4cnn(-c5cccc(C(F)(F)F)n5)c4c3)c2)cc1
InChIInChI=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
InChIKeyPUAOOQQFPJFRDE-UHFFFAOYSA-N
XLogP7.60
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).