(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C28H29FN4O5S — CID 67210140

IUPAC(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1
InChIInChI=1S/C28H29FN4O5S/c1-32-24(34)11-17-10-19(14-30-26(17)32)21-4-3-20(29)13-22(21)23-15-39-28(31-23)33(2)27(37)18(12-25(35)36)9-16-5-7-38-8-6-16/h3-4,10,13-16,18H,5-9,11-12H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyHVGVUNOPHCLDLC-GOSISDBHSA-N
MW552.63 g/mol
LogP4.40
Rot. Bonds8

About (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67210140) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67210140
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1
InChIInChI=1S/C28H29FN4O5S/c1-32-24(34)11-17-10-19(14-30-26(17)32)21-4-3-20(29)13-22(21)23-15-39-28(31-23)33(2)27(37)18(12-25(35)36)9-16-5-7-38-8-6-16/h3-4,10,13-16,18H,5-9,11-12H2,1-2H3,(H,35,36)/t18-/m1/s1
InChIKeyHVGVUNOPHCLDLC-GOSISDBHSA-N
XLogP4.40
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67210140) is (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1.
What is the InChIKey of (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is HVGVUNOPHCLDLC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-32-24(34)11-17-10-19(14-30-26(17)32)21-4-3-20(29)13-22(21)23-15-39-28(31-23)33(2)27(37)18(12-25(35)36)9-16-5-7-38-8-6-16/h3-4,10,13-16,18H,5-9,11-12H2,1-2H3,(H,35,36)/t18-/m1/s1.
What are the key properties of (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 552.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).