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

C30H27FN4O5S — CID 67414797

IUPAC(3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESCN1C(=O)Cc2cc(-c3ccc(OCF)cc3-c3csc(CNC(=O)[C@@H](CC(=O)O)Cc4ccccc4)n3)cnc21
InChIInChI=1S/C30H27FN4O5S/c1-35-27(36)11-19-10-21(14-32-29(19)35)23-8-7-22(40-17-31)13-24(23)25-16-41-26(34-25)15-33-30(39)20(12-28(37)38)9-18-5-3-2-4-6-18/h2-8,10,13-14,16,20H,9,11-12,15,17H2,1H3,(H,33,39)(H,37,38)/t20-/m1/s1
InChIKeyNLQWHOIBIWJBIC-HXUWFJFHSA-N
MW574.63 g/mol
LogP4.65
Rot. Bonds11

About (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-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 67414797) has the molecular formula C30H27FN4O5S and a molecular weight of 574.63 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID67414797
Molecular FormulaC30H27FN4O5S
Molecular Weight574.63 g/mol
Exact Mass574.17
IUPAC Name(3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid
SMILESCN1C(=O)Cc2cc(-c3ccc(OCF)cc3-c3csc(CNC(=O)[C@@H](CC(=O)O)Cc4ccccc4)n3)cnc21
InChIInChI=1S/C30H27FN4O5S/c1-35-27(36)11-19-10-21(14-32-29(19)35)23-8-7-22(40-17-31)13-24(23)25-16-41-26(34-25)15-33-30(39)20(12-28(37)38)9-18-5-3-2-4-6-18/h2-8,10,13-14,16,20H,9,11-12,15,17H2,1H3,(H,33,39)(H,37,38)/t20-/m1/s1
InChIKeyNLQWHOIBIWJBIC-HXUWFJFHSA-N
XLogP4.65
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid (CID 67414797) is (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-2-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]methylamino]-4-oxobutanoic acid is CN1C(=O)Cc2cc(-c3ccc(OCF)cc3-c3csc(CNC(=O)[C@@H](CC(=O)O)Cc4ccccc4)n3)cnc21.
What is the InChIKey of (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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 NLQWHOIBIWJBIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27FN4O5S/c1-35-27(36)11-19-10-21(14-32-29(19)35)23-8-7-22(40-17-31)13-24(23)25-16-41-26(34-25)15-33-30(39)20(12-28(37)38)9-18-5-3-2-4-6-18/h2-8,10,13-14,16,20H,9,11-12,15,17H2,1H3,(H,33,39)(H,37,38)/t20-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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-benzyl-4-[[4-[5-(fluoromethoxy)-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 574.63 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-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 67414797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).