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

C22H26F3N5O2 — CID 46218797

IUPAC(6-methyl-3-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H26F3N5O2/c1-3-6-32-18-5-4-13(2)29-19(18)20(31)30-12-15-7-14(15)8-17(30)11-28-21-26-9-16(10-27-21)22(23,24)25/h4-5,9-10,14-15,17H,3,6-8,11-12H2,1-2H3,(H,26,27,28)/t14-,15+,17+/m1/s1
InChIKeyXEUKRBGFVNQFGF-VYDXJSESSA-N
MW449.48 g/mol
LogP3.95
Rot. Bonds7

About (6-methyl-3-propoxy-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-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46218797) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (6-methyl-3-propoxy-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-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46218797
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(6-methyl-3-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C22H26F3N5O2/c1-3-6-32-18-5-4-13(2)29-19(18)20(31)30-12-15-7-14(15)8-17(30)11-28-21-26-9-16(10-27-21)22(23,24)25/h4-5,9-10,14-15,17H,3,6-8,11-12H2,1-2H3,(H,26,27,28)/t14-,15+,17+/m1/s1
InChIKeyXEUKRBGFVNQFGF-VYDXJSESSA-N
XLogP3.95
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-methyl-3-propoxy-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-propoxy-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-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46218797) is (6-methyl-3-propoxy-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-propoxy-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-propoxy-2-pyridinyl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of (6-methyl-3-propoxy-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 XEUKRBGFVNQFGF-VYDXJSESSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-3-6-32-18-5-4-13(2)29-19(18)20(31)30-12-15-7-14(15)8-17(30)11-28-21-26-9-16(10-27-21)22(23,24)25/h4-5,9-10,14-15,17H,3,6-8,11-12H2,1-2H3,(H,26,27,28)/t14-,15+,17+/m1/s1.
What are the key properties of (6-methyl-3-propoxy-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-propoxy-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 449.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-propoxy-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 46218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).