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

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 Name: 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
• Molecular Formula: C22H21ClF3N5O2S2
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.08
• IUPAC Name: 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
• SMILES: Nc1nc2cc(-c3ccc(Cl)c(C(=O)NC[C@H](F)[C@@H](O)c4ccc(F)cc4)c3F)ccn2n1.S.S
• InChI: 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
• InChIKey: HWVJCRDTEOAMJD-RGORWKLOSA-N
• XLogP: 3.94
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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).