4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile

C25H21F3N6O — CID 78129020

IUPAC4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33)
InChIKeyISGCVHHKOYAIDM-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.54
Rot. Bonds5

About 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile

4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (PubChem CID 78129020) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
PubChem CID78129020
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33)
InChIKeyISGCVHHKOYAIDM-UHFFFAOYSA-N
XLogP4.54
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The IUPAC name of 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (CID 78129020) is 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The canonical SMILES for 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile is N#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)CC2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The InChIKey is ISGCVHHKOYAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33).
What are the key properties of 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile is sourced from PubChem (CID 78129020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).