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

C28H28F2N4O4S — CID 67392299

IUPAC(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1
InChIInChI=1S/C28H28F2N4O4S/c1-33-22(35)11-16-10-18(14-31-26(16)33)20-8-7-19(29)13-21(20)24-25(30)39-28(32-24)34(2)27(38)17(12-23(36)37)9-15-5-3-4-6-15/h7-8,10,13-15,17H,3-6,9,11-12H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyOGFZDKPZOGWCQK-QGZVFWFLSA-N
MW554.62 g/mol
LogP5.30
Rot. Bonds8

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

(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67392299) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67392299
Molecular FormulaC28H28F2N4O4S
Molecular Weight554.62 g/mol
Exact Mass554.18
IUPAC Name(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1
InChIInChI=1S/C28H28F2N4O4S/c1-33-22(35)11-16-10-18(14-31-26(16)33)20-8-7-19(29)13-21(20)24-25(30)39-28(32-24)34(2)27(38)17(12-23(36)37)9-15-5-3-4-6-15/h7-8,10,13-15,17H,3-6,9,11-12H2,1-2H3,(H,36,37)/t17-/m1/s1
InChIKeyOGFZDKPZOGWCQK-QGZVFWFLSA-N
XLogP5.30
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67392299) is (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(c2)CC(=O)N3C)c(F)s1.
What is the InChIKey of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is OGFZDKPZOGWCQK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-33-22(35)11-16-10-18(14-31-26(16)33)20-8-7-19(29)13-21(20)24-25(30)39-28(32-24)34(2)27(38)17(12-23(36)37)9-15-5-3-4-6-15/h7-8,10,13-15,17H,3-6,9,11-12H2,1-2H3,(H,36,37)/t17-/m1/s1.
What are the key properties of (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
(3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 554.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopentylmethyl)-4-[[5-fluoro-4-[5-fluoro-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67392299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).