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

C23H24ClF3N6O2 — CID 68622740

IUPAC[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ncc(C)o2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.Cl
InChIInChI=1S/C23H23F3N6O2.ClH/c1-12-3-4-18(20-27-7-13(2)34-20)19(31-12)21(33)32-11-15-5-14(15)6-17(32)10-30-22-28-8-16(9-29-22)23(24,25)26;/h3-4,7-9,14-15,17H,5-6,10-11H2,1-2H3,(H,28,29,30);1H/t14-,15+,17+;/m1./s1
InChIKeyCNMJNWBCGMGNDO-JRTVVOMVSA-N
MW508.93 g/mol
LogP4.55
Rot. Bonds5

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

[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride (PubChem CID 68622740) has the molecular formula C23H24ClF3N6O2 and a molecular weight of 508.93 g/mol. Its IUPAC name is [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride
PubChem CID68622740
Molecular FormulaC23H24ClF3N6O2
Molecular Weight508.93 g/mol
Exact Mass508.16
IUPAC Name[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride
SMILESCc1ccc(-c2ncc(C)o2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.Cl
InChIInChI=1S/C23H23F3N6O2.ClH/c1-12-3-4-18(20-27-7-13(2)34-20)19(31-12)21(33)32-11-15-5-14(15)6-17(32)10-30-22-28-8-16(9-29-22)23(24,25)26;/h3-4,7-9,14-15,17H,5-6,10-11H2,1-2H3,(H,28,29,30);1H/t14-,15+,17+;/m1./s1
InChIKeyCNMJNWBCGMGNDO-JRTVVOMVSA-N
XLogP4.55
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride?
The IUPAC name of [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride (CID 68622740) is [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride.
What is the SMILES notation for [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride?
The canonical SMILES for [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride is Cc1ccc(-c2ncc(C)o2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.Cl.
What is the InChIKey of [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride?
The InChIKey is CNMJNWBCGMGNDO-JRTVVOMVSA-N. The full InChI is InChI=1S/C23H23F3N6O2.ClH/c1-12-3-4-18(20-27-7-13(2)34-20)19(31-12)21(33)32-11-15-5-14(15)6-17(32)10-30-22-28-8-16(9-29-22)23(24,25)26;/h3-4,7-9,14-15,17H,5-6,10-11H2,1-2H3,(H,28,29,30);1H/t14-,15+,17+;/m1./s1.
What are the key properties of [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride?
[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride has a molecular weight of 508.93 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone;hydrochloride is sourced from PubChem (CID 68622740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).