3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile

C37H35F6N7O2 — CID 24882905

IUPAC3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCc2cc(C#N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H35F6N7O2/c1-3-49(20-24-6-4-5-7-24)33-8-9-34(51-2)48-32(33)22-50(21-27-10-25(16-44)12-29(14-27)36(38,39)40)35-46-18-31(19-47-35)52-23-28-11-26(17-45)13-30(15-28)37(41,42)43/h8-15,18-19,24H,3-7,20-23H2,1-2H3
InChIKeyVQHPAQFHTDSTHH-UHFFFAOYSA-N
MW723.72 g/mol
LogP8.46
Rot. Bonds13

About 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 24882905) has the molecular formula C37H35F6N7O2 and a molecular weight of 723.72 g/mol. Its IUPAC name is 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID24882905
Molecular FormulaC37H35F6N7O2
Molecular Weight723.72 g/mol
Exact Mass723.28
IUPAC Name3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCc2cc(C#N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H35F6N7O2/c1-3-49(20-24-6-4-5-7-24)33-8-9-34(51-2)48-32(33)22-50(21-27-10-25(16-44)12-29(14-27)36(38,39)40)35-46-18-31(19-47-35)52-23-28-11-26(17-45)13-30(15-28)37(41,42)43/h8-15,18-19,24H,3-7,20-23H2,1-2H3
InChIKeyVQHPAQFHTDSTHH-UHFFFAOYSA-N
XLogP8.46
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.72
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 24882905) is 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1ccc(OC)nc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCc2cc(C#N)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is VQHPAQFHTDSTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F6N7O2/c1-3-49(20-24-6-4-5-7-24)33-8-9-34(51-2)48-32(33)22-50(21-27-10-25(16-44)12-29(14-27)36(38,39)40)35-46-18-31(19-47-35)52-23-28-11-26(17-45)13-30(15-28)37(41,42)43/h8-15,18-19,24H,3-7,20-23H2,1-2H3.
What are the key properties of 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 723.72 g/mol, XLogP of 8.46, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[[3-cyano-5-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]-[[3-[cyclopentylmethyl(ethyl)amino]-6-methoxy-2-pyridinyl]methyl]amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 24882905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).