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

C30H31FN4O3S — CID 67259970

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67259970) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 67259970
• Molecular Formula: C30H31FN4O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.21
• IUPAC Name: (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cn1ccc2cc(-c3ccccc3-c3nc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)sc3F)cnc21
• InChI: InChI=1S/C30H31FN4O3S/c1-34-13-12-19-15-21(17-32-28(19)34)23-8-4-5-9-24(23)26-27(31)39-30(33-26)35(22-10-11-22)29(38)20(16-25(36)37)14-18-6-2-3-7-18/h4-5,8-9,12-13,15,17-18,20,22H,2-3,6-7,10-11,14,16H2,1H3,(H,36,37)/t20-/m1/s1
• InChIKey: LPHJHYPXGKOFEQ-HXUWFJFHSA-N
• XLogP: 6.67
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67259970) is (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is Cn1ccc2cc(-c3ccccc3-c3nc(N(C(=O)[C@@H](CC(=O)O)CC4CCCC4)C4CC4)sc3F)cnc21.

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

The InChIKey is LPHJHYPXGKOFEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-34-13-12-19-15-21(17-32-28(19)34)23-8-4-5-9-24(23)26-27(31)39-30(33-26)35(22-10-11-22)29(38)20(16-25(36)37)14-18-6-2-3-7-18/h4-5,8-9,12-13,15,17-18,20,22H,2-3,6-7,10-11,14,16H2,1H3,(H,36,37)/t20-/m1/s1.

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

(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 546.67 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[5-fluoro-4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67259970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).