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

C26H26F3N5O — CID 59363636

IUPAC[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C26H26F3N5O/c1-15-4-3-9-30-23(15)21-7-5-16(2)33-24(21)25(35)34-14-18-10-17(18)11-20(34)13-32-22-8-6-19(12-31-22)26(27,28)29/h3-9,12,17-18,20H,10-11,13-14H2,1-2H3,(H,31,32)/t17-,18+,20+/m1/s1
InChIKeyVHQYICRSGPQQHB-HBFSDRIKSA-N
MW481.52 g/mol
LogP5.14
Rot. Bonds5

About [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 59363636) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-methyl-3-(3-methyl-2-pyridinyl)-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-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID59363636
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name[6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C26H26F3N5O/c1-15-4-3-9-30-23(15)21-7-5-16(2)33-24(21)25(35)34-14-18-10-17(18)11-20(34)13-32-22-8-6-19(12-31-22)26(27,28)29/h3-9,12,17-18,20H,10-11,13-14H2,1-2H3,(H,31,32)/t17-,18+,20+/m1/s1
InChIKeyVHQYICRSGPQQHB-HBFSDRIKSA-N
XLogP5.14
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-methyl-3-(3-methyl-2-pyridinyl)-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-(3-methyl-2-pyridinyl)-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-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 59363636) is [6-methyl-3-(3-methyl-2-pyridinyl)-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-(3-methyl-2-pyridinyl)-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-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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]2CNc2ccc(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)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is VHQYICRSGPQQHB-HBFSDRIKSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-15-4-3-9-30-23(15)21-7-5-16(2)33-24(21)25(35)34-14-18-10-17(18)11-20(34)13-32-22-8-6-19(12-31-22)26(27,28)29/h3-9,12,17-18,20H,10-11,13-14H2,1-2H3,(H,31,32)/t17-,18+,20+/m1/s1.
What are the key properties of [6-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 59363636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).