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

C26H22F2N4O5 — CID 148640236

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

N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 148640236) has the molecular formula C26H22F2N4O5 and a molecular weight of 508.48 g/mol. Its IUPAC name is N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 148640236
• Molecular Formula: C26H22F2N4O5
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1cc2c(N)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1
• InChI: InChI=1S/C26H22F2N4O5/c1-5-19(33)31-14-8-6-7-12(2)24(14)32-18-9-13-17(11-30-18)37-26(23(13)29)25(34)20-21(27)15(35-3)10-16(36-4)22(20)28/h5-11H,1,29H2,2-4H3,(H,30,32)(H,31,33)
• InChIKey: NJWKKTTWWBAOCT-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide (CID 148640236) is N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2c(N)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1.

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

The InChIKey is NJWKKTTWWBAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O5/c1-5-19(33)31-14-8-6-7-12(2)24(14)32-18-9-13-17(11-30-18)37-26(23(13)29)25(34)20-21(27)15(35-3)10-16(36-4)22(20)28/h5-11H,1,29H2,2-4H3,(H,30,32)(H,31,33).

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

N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 508.48 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 148640236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).