(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide

C29H23Cl2F3N2O3S — CID 67020194

IUPAC(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCC1(C)C[C@@H](NC(=O)[C@H](O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(-c4ccsc4)cc3Cl)nc2O1
InChIInChI=1S/C29H23Cl2F3N2O3S/c1-28(2)13-23(35-26(38)25(37)29(32,33)34)21-12-20(15-3-6-18(30)7-4-15)24(36-27(21)39-28)19-8-5-16(11-22(19)31)17-9-10-40-14-17/h3-12,14,23,25,37H,13H2,1-2H3,(H,35,38)/t23-,25+/m1/s1
InChIKeyOAIKIRUUCFPJKK-NOZRDPDXSA-N
MW607.48 g/mol
LogP8.09
Rot. Bonds5

About (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide

(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 67020194) has the molecular formula C29H23Cl2F3N2O3S and a molecular weight of 607.48 g/mol. Its IUPAC name is (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID67020194
Molecular FormulaC29H23Cl2F3N2O3S
Molecular Weight607.48 g/mol
Exact Mass606.08
IUPAC Name(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCC1(C)C[C@@H](NC(=O)[C@H](O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(-c4ccsc4)cc3Cl)nc2O1
InChIInChI=1S/C29H23Cl2F3N2O3S/c1-28(2)13-23(35-26(38)25(37)29(32,33)34)21-12-20(15-3-6-18(30)7-4-15)24(36-27(21)39-28)19-8-5-16(11-22(19)31)17-9-10-40-14-17/h3-12,14,23,25,37H,13H2,1-2H3,(H,35,38)/t23-,25+/m1/s1
InChIKeyOAIKIRUUCFPJKK-NOZRDPDXSA-N
XLogP8.09
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.48
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 67020194) is (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide is CC1(C)C[C@@H](NC(=O)[C@H](O)C(F)(F)F)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(-c4ccsc4)cc3Cl)nc2O1.
What is the InChIKey of (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is OAIKIRUUCFPJKK-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H23Cl2F3N2O3S/c1-28(2)13-23(35-26(38)25(37)29(32,33)34)21-12-20(15-3-6-18(30)7-4-15)24(36-27(21)39-28)19-8-5-16(11-22(19)31)17-9-10-40-14-17/h3-12,14,23,25,37H,13H2,1-2H3,(H,35,38)/t23-,25+/m1/s1.
What are the key properties of (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide?
(2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 607.48 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-6-(4-chlorophenyl)-7-(2-chloro-4-thiophen-3-ylphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 67020194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).