(3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C28H29ClFN3O5S — CID 46235641

About (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 46235641) has the molecular formula C28H29ClFN3O5S and a molecular weight of 574.07 g/mol. Its IUPAC name is (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• PubChem CID: 46235641
• Molecular Formula: C28H29ClFN3O5S
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.15
• IUPAC Name: (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• SMILES: COc1ccc(-c2ccc(Cl)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1
• InChI: InChI=1S/C28H29ClFN3O5S/c1-37-23-7-2-17(15-31-23)21-6-3-19(29)14-22(21)25-26(30)39-28(32-25)33(20-4-5-20)27(36)18(13-24(34)35)12-16-8-10-38-11-9-16/h2-3,6-7,14-16,18,20H,4-5,8-13H2,1H3,(H,34,35)
• InChIKey: OJHARGMJMWELBZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 46235641) is (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is COc1ccc(-c2ccc(Cl)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1.

What is the InChIKey of (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The InChIKey is OJHARGMJMWELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O5S/c1-37-23-7-2-17(15-31-23)21-6-3-19(29)14-22(21)25-26(30)39-28(32-25)33(20-4-5-20)27(36)18(13-24(34)35)12-16-8-10-38-11-9-16/h2-3,6-7,14-16,18,20H,4-5,8-13H2,1H3,(H,34,35).

What are the key properties of (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

(3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 574.07 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[4-[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]-5-fluoro-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 46235641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).