2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide

C31H29FN4O3S2 — CID 76626908

About 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide

2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide (PubChem CID 76626908) has the molecular formula C31H29FN4O3S2 and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 76626908
• Molecular Formula: C31H29FN4O3S2
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
• SMILES: CSc1cnc(NC(=O)C(C)(C)C2c3ccccc3Oc3nc(-c4ccc(C(=O)N5CCCC5)c(F)c4)ccc32)s1
• InChI: InChI=1S/C31H29FN4O3S2/c1-31(2,29(38)35-30-33-17-25(40-3)41-30)26-20-8-4-5-9-24(20)39-27-21(26)12-13-23(34-27)18-10-11-19(22(32)16-18)28(37)36-14-6-7-15-36/h4-5,8-13,16-17,26H,6-7,14-15H2,1-3H3,(H,33,35,38)
• InChIKey: PXICMYAQQZLWSP-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide (CID 76626908) is 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide is CSc1cnc(NC(=O)C(C)(C)C2c3ccccc3Oc3nc(-c4ccc(C(=O)N5CCCC5)c(F)c4)ccc32)s1.

What is the InChIKey of 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is PXICMYAQQZLWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S2/c1-31(2,29(38)35-30-33-17-25(40-3)41-30)26-20-8-4-5-9-24(20)39-27-21(26)12-13-23(34-27)18-10-11-19(22(32)16-18)28(37)36-14-6-7-15-36/h4-5,8-13,16-17,26H,6-7,14-15H2,1-3H3,(H,33,35,38).

What are the key properties of 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide?

2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 588.73 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(5-methylsulfanyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 76626908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).