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

C23H27F3N4O2 — CID 46209506

IUPAC(6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@H]2C[C@H]2C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H27F3N4O2/c1-3-8-32-19-6-4-14(2)29-21(19)22(31)30-13-16-9-15(16)10-18(30)12-28-20-7-5-17(11-27-20)23(24,25)26/h4-7,11,15-16,18H,3,8-10,12-13H2,1-2H3,(H,27,28)/t15-,16+,18-/m0/s1
InChIKeyFQTSOVIZINUVTD-JZXOWHBKSA-N
MW448.49 g/mol
LogP4.56
Rot. Bonds7

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

(6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46209506) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46209506
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC Name(6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@H]2C[C@H]2C[C@H]1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H27F3N4O2/c1-3-8-32-19-6-4-14(2)29-21(19)22(31)30-13-16-9-15(16)10-18(30)12-28-20-7-5-17(11-27-20)23(24,25)26/h4-7,11,15-16,18H,3,8-10,12-13H2,1-2H3,(H,27,28)/t15-,16+,18-/m0/s1
InChIKeyFQTSOVIZINUVTD-JZXOWHBKSA-N
XLogP4.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-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-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46209506) is (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-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-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]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]1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is FQTSOVIZINUVTD-JZXOWHBKSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-3-8-32-19-6-4-14(2)29-21(19)22(31)30-13-16-9-15(16)10-18(30)12-28-20-7-5-17(11-27-20)23(24,25)26/h4-7,11,15-16,18H,3,8-10,12-13H2,1-2H3,(H,27,28)/t15-,16+,18-/m0/s1.
What are the key properties of (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 448.49 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-propoxy-2-pyridinyl)-[(1S,4S,6S)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46209506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).