3-(cyclopentylmethyl)-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

C29H31FN4O5S — CID 67392282

IUPAC3-(cyclopentylmethyl)-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
SMILESCN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1
InChIInChI=1S/C29H31FN4O5S/c1-33-25(35)11-18-10-20(14-31-27(18)33)22-8-7-21(39-16-30)13-23(22)24-15-40-29(32-24)34(2)28(38)19(12-26(36)37)9-17-5-3-4-6-17/h7-8,10,13-15,17,19H,3-6,9,11-12,16H2,1-2H3,(H,36,37)
InChIKeyUFRHHLLBQFJHTA-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.33
Rot. Bonds10

About 3-(cyclopentylmethyl)-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

3-(cyclopentylmethyl)-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 67392282) has the molecular formula C29H31FN4O5S and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-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 Name3-(cyclopentylmethyl)-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 CID67392282
Molecular FormulaC29H31FN4O5S
Molecular Weight566.66 g/mol
Exact Mass566.20
IUPAC Name3-(cyclopentylmethyl)-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
SMILESCN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1
InChIInChI=1S/C29H31FN4O5S/c1-33-25(35)11-18-10-20(14-31-27(18)33)22-8-7-21(39-16-30)13-23(22)24-15-40-29(32-24)34(2)28(38)19(12-26(36)37)9-17-5-3-4-6-17/h7-8,10,13-15,17,19H,3-6,9,11-12,16H2,1-2H3,(H,36,37)
InChIKeyUFRHHLLBQFJHTA-UHFFFAOYSA-N
XLogP5.33
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(cyclopentylmethyl)-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 3-(cyclopentylmethyl)-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 3-(cyclopentylmethyl)-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 67392282) is 3-(cyclopentylmethyl)-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 3-(cyclopentylmethyl)-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 3-(cyclopentylmethyl)-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 CN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(OCF)ccc2-c2cnc3c(c2)CC(=O)N3C)cs1.
What is the InChIKey of 3-(cyclopentylmethyl)-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 UFRHHLLBQFJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S/c1-33-25(35)11-18-10-20(14-31-27(18)33)22-8-7-21(39-16-30)13-23(22)24-15-40-29(32-24)34(2)28(38)19(12-26(36)37)9-17-5-3-4-6-17/h7-8,10,13-15,17,19H,3-6,9,11-12,16H2,1-2H3,(H,36,37).
What are the key properties of 3-(cyclopentylmethyl)-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?
3-(cyclopentylmethyl)-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 566.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-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 67392282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).