(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C17H15F4N3O — CID 170345497

IUPAC(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(C(F)F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C17H15F4N3O/c18-10-3-9(4-11(19)5-10)12-1-2-13-22-24(15(25)23(12)13)17-6-16(7-17,8-17)14(20)21/h3-5,12,14H,1-2,6-8H2/t12-,16?,17?/m0/s1
InChIKeyFDTOYRMSIFDWDU-CDEQTRAXSA-N
MW353.32 g/mol
LogP3.00
Rot. Bonds3

About (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345497) has the molecular formula C17H15F4N3O and a molecular weight of 353.32 g/mol. Its IUPAC name is (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345497
Molecular FormulaC17H15F4N3O
Molecular Weight353.32 g/mol
Exact Mass353.12
IUPAC Name(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(C(F)F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C17H15F4N3O/c18-10-3-9(4-11(19)5-10)12-1-2-13-22-24(15(25)23(12)13)17-6-16(7-17,8-17)14(20)21/h3-5,12,14H,1-2,6-8H2/t12-,16?,17?/m0/s1
InChIKeyFDTOYRMSIFDWDU-CDEQTRAXSA-N
XLogP3.00
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Related Compounds

Ripk1-IN-21
CID 170345494
(S)-5-(3-fluoro-5-methylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345512
(S)-5-(4-chloro-3,5-difluorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345532
(S)-3-(5-(3,5-difluoro-4-methylphenyl)-3-oxo-6,7-dihydro-3H-pyrrolo[2,1-c][1,2,4]triazol-2(5H)-yl)bicyclo[1.1.1]pentane-1-carbonitrile
CID 170345535
(S)-5-(4-chloro-3-fluorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345577
(S)-5-(3,5-difluoro-4-methylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345631
(S)-5-(2,6-difluorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345495
(S)-5-(4-cyclopropylphenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345496
(S)-5-(3-chlorophenyl)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345498
(S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-(o-tolyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345502
(S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 170345503
(5S)-2-(3-fluorobicyclo[1.1.1]pentan-1-yl)-5-(2-fluorophenyl)-2,5,6,7-tetrahydro-3H-pyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345505

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345497) is (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(C(F)F)(C2)C3)nc2n1[C@H](c1cc(F)cc(F)c1)CC2.
What is the InChIKey of (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is FDTOYRMSIFDWDU-CDEQTRAXSA-N. The full InChI is InChI=1S/C17H15F4N3O/c18-10-3-9(4-11(19)5-10)12-1-2-13-22-24(15(25)23(12)13)17-6-16(7-17,8-17)14(20)21/h3-5,12,14H,1-2,6-8H2/t12-,16?,17?/m0/s1.
What are the key properties of (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 353.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-5-(3,5-difluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).