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

C28H29F2N3O5S — CID 46235643

IUPAC(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1
InChIInChI=1S/C28H29F2N3O5S/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)
InChIKeyNDFKTWUOWDPYDI-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.56
Rot. Bonds10

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

(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 46235643) has the molecular formula C28H29F2N3O5S and a molecular weight of 557.62 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID46235643
Molecular FormulaC28H29F2N3O5S
Molecular Weight557.62 g/mol
Exact Mass557.18
IUPAC Name(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1
InChIInChI=1S/C28H29F2N3O5S/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)
InChIKeyNDFKTWUOWDPYDI-UHFFFAOYSA-N
XLogP5.56
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 46235643) is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is COc1ccc(-c2ccc(F)cc2-c2nc(N(C(=O)C(CC(=O)O)CC3CCOCC3)C3CC3)sc2F)cn1.
What is the InChIKey of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is NDFKTWUOWDPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O5S/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-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 557.62 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 46235643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).