(2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

C29H26FN5O4S — CID 86345906

About (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide

(2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (PubChem CID 86345906) has the molecular formula C29H26FN5O4S and a molecular weight of 559.62 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
• PubChem CID: 86345906
• Molecular Formula: C29H26FN5O4S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.17
• IUPAC Name: (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
• SMILES: COc1cc(Nc2nc3ccc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)cn3n2)ccc1S(C)(=O)=O
• InChI: InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-24-13-14-26(40(3,37)38)25(16-24)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
• InChIKey: SRRPNAGXIBQDGN-GOSISDBHSA-N
• XLogP: 5.43
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?

The IUPAC name of (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide (CID 86345906) is (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide.

What is the SMILES notation for (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?

The canonical SMILES for (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is COc1cc(Nc2nc3ccc(-c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)cn3n2)ccc1S(C)(=O)=O.

What is the InChIKey of (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?

The InChIKey is SRRPNAGXIBQDGN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-24-13-14-26(40(3,37)38)25(16-24)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1.

What are the key properties of (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide?

(2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide has a molecular weight of 559.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-fluorophenyl)-N-[4-[2-(3-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide is sourced from PubChem (CID 86345906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).