(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C20H18FN7O — CID 169176237

IUPAC(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)C2C[C@@H]3CC3N2c2nccnn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H18FN7O/c1-11-2-3-14(8-15(11)18-23-9-13(21)10-24-18)26-19(29)17-7-12-6-16(12)28(17)20-22-4-5-25-27-20/h2-5,8-10,12,16-17H,6-7H2,1H3,(H,26,29)/t12-,16?,17?/m0/s1
InChIKeyRNLJYOSERYNOCG-CDEQTRAXSA-N
MW391.41 g/mol
LogP2.38
Rot. Bonds4

About (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 169176237) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID169176237
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)C2C[C@@H]3CC3N2c2nccnn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H18FN7O/c1-11-2-3-14(8-15(11)18-23-9-13(21)10-24-18)26-19(29)17-7-12-6-16(12)28(17)20-22-4-5-25-27-20/h2-5,8-10,12,16-17H,6-7H2,1H3,(H,26,29)/t12-,16?,17?/m0/s1
InChIKeyRNLJYOSERYNOCG-CDEQTRAXSA-N
XLogP2.38
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 169176237) is (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(NC(=O)C2C[C@@H]3CC3N2c2nccnn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RNLJYOSERYNOCG-CDEQTRAXSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-11-2-3-14(8-15(11)18-23-9-13(21)10-24-18)26-19(29)17-7-12-6-16(12)28(17)20-22-4-5-25-27-20/h2-5,8-10,12,16-17H,6-7H2,1H3,(H,26,29)/t12-,16?,17?/m0/s1.
What are the key properties of (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 169176237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).