4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide

C34H35N5O4 — CID 145223717

About 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide

4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide (PubChem CID 145223717) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide
• PubChem CID: 145223717
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide
• SMILES: C=C(C)N1CCC(NC(=O)c2ccc(-c3cc4nccc(-c5ccc(NC6CCOCC6)c(C#N)c5)c4o3)c(OC)c2)C1
• InChI: InChI=1S/C34H35N5O4/c1-21(2)39-13-9-26(20-39)38-34(40)23-4-6-28(31(17-23)41-3)32-18-30-33(43-32)27(8-12-36-30)22-5-7-29(24(16-22)19-35)37-25-10-14-42-15-11-25/h4-8,12,16-18,25-26,37H,1,9-11,13-15,20H2,2-3H3,(H,38,40)
• InChIKey: LNAAWKQIZGFVNS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide?

The IUPAC name of 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide (CID 145223717) is 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide.

What is the SMILES notation for 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide?

The canonical SMILES for 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide is C=C(C)N1CCC(NC(=O)c2ccc(-c3cc4nccc(-c5ccc(NC6CCOCC6)c(C#N)c5)c4o3)c(OC)c2)C1.

What is the InChIKey of 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide?

The InChIKey is LNAAWKQIZGFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-21(2)39-13-9-26(20-39)38-34(40)23-4-6-28(31(17-23)41-3)32-18-30-33(43-32)27(8-12-36-30)22-5-7-29(24(16-22)19-35)37-25-10-14-42-15-11-25/h4-8,12,16-18,25-26,37H,1,9-11,13-15,20H2,2-3H3,(H,38,40).

What are the key properties of 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide?

4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide has a molecular weight of 577.69 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-cyano-4-(oxan-4-ylamino)phenyl]furo[3,2-b]pyridin-2-yl]-3-methoxy-N-(1-prop-1-en-2-ylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 145223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).