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

C25H25F3N6O — CID 59363724

IUPAC[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C25H25F3N6O/c1-14-9-31-23(32-10-14)20-5-3-15(2)33-22(20)24(35)34-13-17-7-16(17)8-19(34)12-30-21-6-4-18(11-29-21)25(26,27)28/h3-6,9-11,16-17,19H,7-8,12-13H2,1-2H3,(H,29,30)/t16-,17+,19+/m1/s1
InChIKeyYMPKUMSTSINQSQ-AOIWGVFYSA-N
MW482.51 g/mol
LogP4.53
Rot. Bonds5

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

[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 59363724) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID59363724
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)nc1
InChIInChI=1S/C25H25F3N6O/c1-14-9-31-23(32-10-14)20-5-3-15(2)33-22(20)24(35)34-13-17-7-16(17)8-19(34)12-30-21-6-4-18(11-29-21)25(26,27)28/h3-6,9-11,16-17,19H,7-8,12-13H2,1-2H3,(H,29,30)/t16-,17+,19+/m1/s1
InChIKeyYMPKUMSTSINQSQ-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-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-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 [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 59363724) is [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1cnc(-c2ccc(C)nc2C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ccc(C(F)(F)F)cn2)nc1.
What is the InChIKey of [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is YMPKUMSTSINQSQ-AOIWGVFYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-14-9-31-23(32-10-14)20-5-3-15(2)33-22(20)24(35)34-13-17-7-16(17)8-19(34)12-30-21-6-4-18(11-29-21)25(26,27)28/h3-6,9-11,16-17,19H,7-8,12-13H2,1-2H3,(H,29,30)/t16-,17+,19+/m1/s1.
What are the key properties of [6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 59363724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).