3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C28H29FN4O3S — CID 67392300

About 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67392300) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 67392300
• Molecular Formula: C28H29FN4O3S
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.19
• IUPAC Name: 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
• SMILES: CN(C(=O)C(CC(=O)O)CC1CCCC1)c1nc(-c2cc(F)ccc2-c2cnc3c(ccn3C)c2)cs1
• InChI: InChI=1S/C28H29FN4O3S/c1-32-10-9-18-12-20(15-30-26(18)32)22-8-7-21(29)14-23(22)24-16-37-28(31-24)33(2)27(36)19(13-25(34)35)11-17-5-3-4-6-17/h7-10,12,14-17,19H,3-6,11,13H2,1-2H3,(H,34,35)
• InChIKey: IHDQOKAPGDUALQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[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-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67392300) is 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[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-fluoro-2-(1-methylpyrrolo[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-fluoro-2-(1-methylpyrrolo[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(F)ccc2-c2cnc3c(ccn3C)c2)cs1.

What is the InChIKey of 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

The InChIKey is IHDQOKAPGDUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-32-10-9-18-12-20(15-30-26(18)32)22-8-7-21(29)14-23(22)24-16-37-28(31-24)33(2)27(36)19(13-25(34)35)11-17-5-3-4-6-17/h7-10,12,14-17,19H,3-6,11,13H2,1-2H3,(H,34,35).

What are the key properties of 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?

3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylmethyl)-4-[[4-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).