(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C31H32F2N4O5S — CID 67392847

IUPAC(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(F)cc3-c3nc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C31H32F2N4O5S/c1-36-25(38)7-2-18-13-20(16-34-29(18)36)23-6-3-21(32)15-24(23)27-28(33)43-31(35-27)37(22-4-5-22)30(41)19(14-26(39)40)12-17-8-10-42-11-9-17/h3,6,13,15-17,19,22H,2,4-5,7-12,14H2,1H3,(H,39,40)/t19-/m1/s1
InChIKeyYVDLDYBYWBSKQQ-LJQANCHMSA-N
MW610.68 g/mol
LogP5.46
Rot. Bonds9

About (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67392847) has the molecular formula C31H32F2N4O5S and a molecular weight of 610.68 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)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-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67392847
Molecular FormulaC31H32F2N4O5S
Molecular Weight610.68 g/mol
Exact Mass610.21
IUPAC Name(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN1C(=O)CCc2cc(-c3ccc(F)cc3-c3nc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21
InChIInChI=1S/C31H32F2N4O5S/c1-36-25(38)7-2-18-13-20(16-34-29(18)36)23-6-3-21(32)15-24(23)27-28(33)43-31(35-27)37(22-4-5-22)30(41)19(14-26(39)40)12-17-8-10-42-11-9-17/h3,6,13,15-17,19,22H,2,4-5,7-12,14H2,1H3,(H,39,40)/t19-/m1/s1
InChIKeyYVDLDYBYWBSKQQ-LJQANCHMSA-N
XLogP5.46
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)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-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67392847) is (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)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-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)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-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN1C(=O)CCc2cc(-c3ccc(F)cc3-c3nc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)sc3F)cnc21.
What is the InChIKey of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is YVDLDYBYWBSKQQ-LJQANCHMSA-N. The full InChI is InChI=1S/C31H32F2N4O5S/c1-36-25(38)7-2-18-13-20(16-34-29(18)36)23-6-3-21(32)15-24(23)27-28(33)43-31(35-27)37(22-4-5-22)30(41)19(14-26(39)40)12-17-8-10-42-11-9-17/h3,6,13,15-17,19,22H,2,4-5,7-12,14H2,1H3,(H,39,40)/t19-/m1/s1.
What are the key properties of (3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[5-fluoro-4-[5-fluoro-2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 610.68 g/mol, XLogP of 5.46, 9 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-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).