(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H17ClF3N5O2 — CID 138629715

IUPAC(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C([C@@H]1CCC(F)(F)c2nn(Cc3ccc(Cl)cn3)c(=O)n21)N1CC[C@H](F)C1
InChIInChI=1S/C17H17ClF3N5O2/c18-10-1-2-12(22-7-10)9-25-16(28)26-13(3-5-17(20,21)15(26)23-25)14(27)24-6-4-11(19)8-24/h1-2,7,11,13H,3-6,8-9H2/t11-,13-/m0/s1
InChIKeySQLJJJVMUNBCGF-AAEUAGOBSA-N
MW415.80 g/mol
LogP2.14
Rot. Bonds3

About (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one

(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 138629715) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID138629715
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C([C@@H]1CCC(F)(F)c2nn(Cc3ccc(Cl)cn3)c(=O)n21)N1CC[C@H](F)C1
InChIInChI=1S/C17H17ClF3N5O2/c18-10-1-2-12(22-7-10)9-25-16(28)26-13(3-5-17(20,21)15(26)23-25)14(27)24-6-4-11(19)8-24/h1-2,7,11,13H,3-6,8-9H2/t11-,13-/m0/s1
InChIKeySQLJJJVMUNBCGF-AAEUAGOBSA-N
XLogP2.14
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 142587520
1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-amine
CID 175660028
2-[(5-chloro-3-pyridinyl)methyl]-7-methyl-5-[(3S)-3-methylpyrrolidine-1-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 142587486
[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 80668297
[1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165434726
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 122156291
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
3-fluoropyrrolidine-1-carbonyl chloride
CID 175546868
1-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 139002246
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-chloro-2-pyridinyl)methanone
CID 81098091
(3S,4R)-1-[(5-chloro-2-pyridinyl)methyl]-4-phenylpiperidin-3-ol
CID 162634174

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 138629715) is (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C([C@@H]1CCC(F)(F)c2nn(Cc3ccc(Cl)cn3)c(=O)n21)N1CC[C@H](F)C1.
What is the InChIKey of (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SQLJJJVMUNBCGF-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c18-10-1-2-12(22-7-10)9-25-16(28)26-13(3-5-17(20,21)15(26)23-25)14(27)24-6-4-11(19)8-24/h1-2,7,11,13H,3-6,8-9H2/t11-,13-/m0/s1.
What are the key properties of (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
(5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 415.80 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(5-chloro-2-pyridinyl)methyl]-8,8-difluoro-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 138629715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).