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3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane

C22H21ClF3N5O2S2 — CID 164998508

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NC[C@H](F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1.S.S
InChIInChI=1S/C22H17ClF3N5O2.2H2S/c23-15-6-5-14(12-7-8-31-17(9-12)29-22(27)30-31)19(26)18(15)21(33)28-10-16(25)20(32)11-1-3-13(24)4-2-11;;/h1-9,16,20,32H,10H2,(H2,27,30)(H,28,33);2*1H2/t16-,20-;;/m0../s1
InChIKeyHWVJCRDTEOAMJD-RGORWKLOSA-N
MW544.02 g/mol
LogP3.94
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane (PubChem CID 164998508) has the molecular formula C22H21ClF3N5O2S2 and a molecular weight of 544.02 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane
PubChem CID164998508
Molecular FormulaC22H21ClF3N5O2S2
Molecular Weight544.02 g/mol
Exact Mass543.08
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane
SMILESNc1nc2cc(-c3ccc(Cl)c(C(=O)NC[C@H](F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1.S.S
InChIInChI=1S/C22H17ClF3N5O2.2H2S/c23-15-6-5-14(12-7-8-31-17(9-12)29-22(27)30-31)19(26)18(15)21(33)28-10-16(25)20(32)11-1-3-13(24)4-2-11;;/h1-9,16,20,32H,10H2,(H2,27,30)(H,28,33);2*1H2/t16-,20-;;/m0../s1
InChIKeyHWVJCRDTEOAMJD-RGORWKLOSA-N
XLogP3.94
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.02
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane (CID 164998508) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane is Nc1nc2cc(-c3ccc(Cl)c(C(=O)NC[C@H](F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1.S.S.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane?
The InChIKey is HWVJCRDTEOAMJD-RGORWKLOSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2.2H2S/c23-15-6-5-14(12-7-8-31-17(9-12)29-22(27)30-31)19(26)18(15)21(33)28-10-16(25)20(32)11-1-3-13(24)4-2-11;;/h1-9,16,20,32H,10H2,(H2,27,30)(H,28,33);2*1H2/t16-,20-;;/m0../s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane has a molecular weight of 544.02 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2S,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxypropyl]benzamide;sulfane is sourced from PubChem (CID 164998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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