[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C25H25F3N6O — CID 73355150

IUPAC[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H25F3N6O/c1-14-4-3-7-29-21(14)20-6-5-15(2)33-22(20)23(35)34-13-17-8-16(17)9-19(34)12-32-24-30-10-18(11-31-24)25(26,27)28/h3-7,10-11,16-17,19H,8-9,12-13H2,1-2H3,(H,30,31,32)/t16-,17+,19+/m1/s1
InChIKeyCOMIAWFBDUBVCF-AOIWGVFYSA-N
MW482.51 g/mol
LogP4.53
Rot. Bonds5

About [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 73355150) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID73355150
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H25F3N6O/c1-14-4-3-7-29-21(14)20-6-5-15(2)33-22(20)23(35)34-13-17-8-16(17)9-19(34)12-32-24-30-10-18(11-31-24)25(26,27)28/h3-7,10-11,16-17,19H,8-9,12-13H2,1-2H3,(H,30,31,32)/t16-,17+,19+/m1/s1
InChIKeyCOMIAWFBDUBVCF-AOIWGVFYSA-N
XLogP4.53
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]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 [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 73355150) is [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(-c2ncccc2C)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.
What is the InChIKey of [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is COMIAWFBDUBVCF-AOIWGVFYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-14-4-3-7-29-21(14)20-6-5-15(2)33-22(20)23(35)34-13-17-8-16(17)9-19(34)12-32-24-30-10-18(11-31-24)25(26,27)28/h3-7,10-11,16-17,19H,8-9,12-13H2,1-2H3,(H,30,31,32)/t16-,17+,19+/m1/s1.
What are the key properties of [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 482.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 73355150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).