(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C20H17ClFN7O — CID 176763888

IUPAC(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2ncc(Cl)nn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H17ClFN7O/c1-10-2-3-13(6-14(10)18-23-7-12(22)8-24-18)26-19(30)16-5-11-4-15(11)29(16)20-25-9-17(21)27-28-20/h2-3,6-9,11,15-16H,4-5H2,1H3,(H,26,30)/t11-,15-,16-/m0/s1
InChIKeyUOLPLDBMXTVICF-UVBJJODRSA-N
MW425.86 g/mol
LogP3.04
Rot. Bonds4

About (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176763888) has the molecular formula C20H17ClFN7O and a molecular weight of 425.86 g/mol. Its IUPAC name is (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176763888
Molecular FormulaC20H17ClFN7O
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2ncc(Cl)nn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C20H17ClFN7O/c1-10-2-3-13(6-14(10)18-23-7-12(22)8-24-18)26-19(30)16-5-11-4-15(11)29(16)20-25-9-17(21)27-28-20/h2-3,6-9,11,15-16H,4-5H2,1H3,(H,26,30)/t11-,15-,16-/m0/s1
InChIKeyUOLPLDBMXTVICF-UVBJJODRSA-N
XLogP3.04
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176763888) is (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3N2c2ncc(Cl)nn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UOLPLDBMXTVICF-UVBJJODRSA-N. The full InChI is InChI=1S/C20H17ClFN7O/c1-10-2-3-13(6-14(10)18-23-7-12(22)8-24-18)26-19(30)16-5-11-4-15(11)29(16)20-25-9-17(21)27-28-20/h2-3,6-9,11,15-16H,4-5H2,1H3,(H,26,30)/t11-,15-,16-/m0/s1.
What are the key properties of (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 425.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-(6-chloro-1,2,4-triazin-3-yl)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176763888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).