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

C30H28FN5O4S — CID 71599641

IUPAC(2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESCCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/m1/s1
InChIKeyGIJBGFMZYQQSPA-LJQANCHMSA-N
MW573.65 g/mol
LogP5.82
Rot. Bonds9

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

(2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide (PubChem CID 71599641) has the molecular formula C30H28FN5O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
PubChem CID71599641
Molecular FormulaC30H28FN5O4S
Molecular Weight573.65 g/mol
Exact Mass573.18
IUPAC Name(2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide
SMILESCCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/m1/s1
InChIKeyGIJBGFMZYQQSPA-LJQANCHMSA-N
XLogP5.82
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide (CID 71599641) is (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide is CCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
The InChIKey is GIJBGFMZYQQSPA-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/m1/s1.
What are the key properties of (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide?
(2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide has a molecular weight of 573.65 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-(2-ethoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)propanamide is sourced from PubChem (CID 71599641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).