(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H16F3N3O — CID 170345640

IUPAC(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CCC2
InChIInChI=1S/C17H16F3N3O/c18-11-4-10(5-12(19)6-11)13-2-1-3-14-21-23(15(24)22(13)14)17-7-16(20,8-17)9-17/h4-6,13H,1-3,7-9H2/t13-,16?,17?/m0/s1
InChIKeyBVPXCXUFRMGNSC-IGEOTXOUSA-N
MW335.33 g/mol
LogP2.85
Rot. Bonds2

About (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 170345640) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID170345640
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CCC2
InChIInChI=1S/C17H16F3N3O/c18-11-4-10(5-12(19)6-11)13-2-1-3-14-21-23(15(24)22(13)14)17-7-16(20,8-17)9-17/h4-6,13H,1-3,7-9H2/t13-,16?,17?/m0/s1
InChIKeyBVPXCXUFRMGNSC-IGEOTXOUSA-N
XLogP2.85
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 170345640) is (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CCC2.
What is the InChIKey of (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BVPXCXUFRMGNSC-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-11-4-10(5-12(19)6-11)13-2-1-3-14-21-23(15(24)22(13)14)17-7-16(20,8-17)9-17/h4-6,13H,1-3,7-9H2/t13-,16?,17?/m0/s1.
What are the key properties of (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
(5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 335.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,5-difluorophenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 170345640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).