(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C25H27F3N6O — CID 91237166

IUPAC(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCC1=NC(C(=O)N2CC3CC3CC2CNc2ccc(C(F)(F)F)cn2)=C(c2ncccn2)C(C)C1
InChIInChI=1S/C25H27F3N6O/c1-14-8-15(2)33-22(21(14)23-29-6-3-7-30-23)24(35)34-13-17-9-16(17)10-19(34)12-32-20-5-4-18(11-31-20)25(26,27)28/h3-7,11,14,16-17,19H,8-10,12-13H2,1-2H3,(H,31,32)
InChIKeyQLDNYOFSSYDGOP-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.45
Rot. Bonds5

About (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 91237166) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID91237166
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCC1=NC(C(=O)N2CC3CC3CC2CNc2ccc(C(F)(F)F)cn2)=C(c2ncccn2)C(C)C1
InChIInChI=1S/C25H27F3N6O/c1-14-8-15(2)33-22(21(14)23-29-6-3-7-30-23)24(35)34-13-17-9-16(17)10-19(34)12-32-20-5-4-18(11-31-20)25(26,27)28/h3-7,11,14,16-17,19H,8-10,12-13H2,1-2H3,(H,31,32)
InChIKeyQLDNYOFSSYDGOP-UHFFFAOYSA-N
XLogP4.45
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 91237166) is (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CC1=NC(C(=O)N2CC3CC3CC2CNc2ccc(C(F)(F)F)cn2)=C(c2ncccn2)C(C)C1.
What is the InChIKey of (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is QLDNYOFSSYDGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-14-8-15(2)33-22(21(14)23-29-6-3-7-30-23)24(35)34-13-17-9-16(17)10-19(34)12-32-20-5-4-18(11-31-20)25(26,27)28/h3-7,11,14,16-17,19H,8-10,12-13H2,1-2H3,(H,31,32).
What are the key properties of (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 484.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-5-pyrimidin-2-yl-3,4-dihydropyridin-6-yl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 91237166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).