(3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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

C29H30F2N4O6S — CID 67210235

About (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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 67210235) has the molecular formula C29H30F2N4O6S and a molecular weight of 600.64 g/mol. Its IUPAC name is (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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: 67210235
• Molecular Formula: C29H30F2N4O6S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.19
• IUPAC Name: (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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
• SMILES: CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1
• InChI: InChI=1S/C29H30F2N4O6S/c1-34-23(36)11-17-10-19(14-32-27(17)34)21-4-3-20(41-15-30)13-22(21)25-26(31)42-29(33-25)35(2)28(39)18(12-24(37)38)9-16-5-7-40-8-6-16/h3-4,10,13-14,16,18H,5-9,11-12,15H2,1-2H3,(H,37,38)/t18-/m1/s1
• InChIKey: JXPHWWVBICDJEU-GOSISDBHSA-N
• XLogP: 4.71
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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 67210235) is (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1.

What is the InChIKey of (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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 JXPHWWVBICDJEU-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30F2N4O6S/c1-34-23(36)11-17-10-19(14-32-27(17)34)21-4-3-20(41-15-30)13-22(21)25-26(31)42-29(33-25)35(2)28(39)18(12-24(37)38)9-16-5-7-40-8-6-16/h3-4,10,13-14,16,18H,5-9,11-12,15H2,1-2H3,(H,37,38)/t18-/m1/s1.

What are the key properties of (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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-[[5-fluoro-4-[5-(fluoromethoxy)-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 600.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[5-fluoro-4-[5-(fluoromethoxy)-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 67210235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).