N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide

C29H28F2N4O6 — CID 154928092

About N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide (PubChem CID 154928092) has the molecular formula C29H28F2N4O6 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide
• PubChem CID: 154928092
• Molecular Formula: C29H28F2N4O6
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(COC)cc(C)c1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1
• InChI: InChI=1S/C29H28F2N4O6/c1-7-22(36)34-17-9-15(13-38-4)8-14(2)26(17)35-21-10-16-20(12-33-21)41-29(27(16)32-3)28(37)23-24(30)18(39-5)11-19(40-6)25(23)31/h7-12,32H,1,13H2,2-6H3,(H,33,35)(H,34,36)
• InChIKey: CAICXYSNQPMIID-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 123.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide (CID 154928092) is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(COC)cc(C)c1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1.

What is the InChIKey of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide?

The InChIKey is CAICXYSNQPMIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O6/c1-7-22(36)34-17-9-15(13-38-4)8-14(2)26(17)35-21-10-16-20(12-33-21)41-29(27(16)32-3)28(37)23-24(30)18(39-5)11-19(40-6)25(23)31/h7-12,32H,1,13H2,2-6H3,(H,33,35)(H,34,36).

What are the key properties of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide?

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide has a molecular weight of 566.56 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 154928092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).