6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide

C30H28FN5O4 — CID 139538385

About 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide

6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide (PubChem CID 139538385) has the molecular formula C30H28FN5O4 and a molecular weight of 541.58 g/mol. Its IUPAC name is 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide
• PubChem CID: 139538385
• Molecular Formula: C30H28FN5O4
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.21
• IUPAC Name: 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC2COCC2C)cnc1-c1cc2nccc(-c3ccc(N4CCC(F)C4)c(C#N)c3)c2o1
• InChI: InChI=1S/C30H28FN5O4/c1-17-15-39-16-24(17)35-30(37)20-10-26(38-2)28(34-13-20)27-11-23-29(40-27)22(5-7-33-23)18-3-4-25(19(9-18)12-32)36-8-6-21(31)14-36/h3-5,7,9-11,13,17,21,24H,6,8,14-16H2,1-2H3,(H,35,37)
• InChIKey: JGJRQSZGJBJBAX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide (CID 139538385) is 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide is COc1cc(C(=O)NC2COCC2C)cnc1-c1cc2nccc(-c3ccc(N4CCC(F)C4)c(C#N)c3)c2o1.

What is the InChIKey of 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide?

The InChIKey is JGJRQSZGJBJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O4/c1-17-15-39-16-24(17)35-30(37)20-10-26(38-2)28(34-13-20)27-11-23-29(40-27)22(5-7-33-23)18-3-4-25(19(9-18)12-32)36-8-6-21(31)14-36/h3-5,7,9-11,13,17,21,24H,6,8,14-16H2,1-2H3,(H,35,37).

What are the key properties of 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide?

6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[3-cyano-4-(3-fluoropyrrolidin-1-yl)phenyl]furo[3,2-b]pyridin-2-yl]-5-methoxy-N-(4-methyloxolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139538385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).