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

C21H20FN7OS — CID 176763989

IUPAC(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCSc1ncc(N2[C@H](C(=O)Nc3ccc(C)c(-c4ncc(F)cn4)c3)C[C@@H]3C[C@@H]32)nn1
InChIInChI=1S/C21H20FN7OS/c1-11-3-4-14(7-15(11)19-23-8-13(22)9-24-19)26-20(30)17-6-12-5-16(12)29(17)18-10-25-21(31-2)28-27-18/h3-4,7-10,12,16-17H,5-6H2,1-2H3,(H,26,30)/t12-,16-,17-/m0/s1
InChIKeyVHOWCSYAMDRGLB-ZLIFDBKOSA-N
MW437.50 g/mol
LogP3.10
Rot. Bonds5

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

(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 176763989) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID176763989
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCSc1ncc(N2[C@H](C(=O)Nc3ccc(C)c(-c4ncc(F)cn4)c3)C[C@@H]3C[C@@H]32)nn1
InChIInChI=1S/C21H20FN7OS/c1-11-3-4-14(7-15(11)19-23-8-13(22)9-24-19)26-20(30)17-6-12-5-16(12)29(17)18-10-25-21(31-2)28-27-18/h3-4,7-10,12,16-17H,5-6H2,1-2H3,(H,26,30)/t12-,16-,17-/m0/s1
InChIKeyVHOWCSYAMDRGLB-ZLIFDBKOSA-N
XLogP3.10
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176699
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763923
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(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
(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
(1S,3R,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 176763996
tert-butyl (1R,3R,5R)-3-[[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169177049
(2S,5R)-5-cyclopropyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176226
(1R,3S,5R)-N-(4-methyl-3-pyrimidin-2-ylphenyl)-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176325
(2R,5R)-1-acetyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-5-methylpyrrolidine-2-carboxamide
CID 169176512
(1R,3S,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 169177133
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-1-pyridin-2-ylpiperidine-2-carboxamide
CID 169176102

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 176763989) is (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CSc1ncc(N2[C@H](C(=O)Nc3ccc(C)c(-c4ncc(F)cn4)c3)C[C@@H]3C[C@@H]32)nn1.
What is the InChIKey of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VHOWCSYAMDRGLB-ZLIFDBKOSA-N. The full InChI is InChI=1S/C21H20FN7OS/c1-11-3-4-14(7-15(11)19-23-8-13(22)9-24-19)26-20(30)17-6-12-5-16(12)29(17)18-10-25-21(31-2)28-27-18/h3-4,7-10,12,16-17H,5-6H2,1-2H3,(H,26,30)/t12-,16-,17-/m0/s1.
What are the key properties of (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(3-methylsulfanyl-1,2,4-triazin-6-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 176763989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).