N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide

C23H21F2N5O5 — CID 155058582

About N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide

N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 155058582) has the molecular formula C23H21F2N5O5 and a molecular weight of 485.45 g/mol. Its IUPAC name is N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 155058582
• Molecular Formula: C23H21F2N5O5
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.15
• IUPAC Name: N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Nc1cc2oc(C(O)c3c(F)c(OC)cc(OC)c3F)cc2cn1
• InChI: InChI=1S/C23H21F2N5O5/c1-5-18(31)27-12-10-30(2)29-23(12)28-17-8-13-11(9-26-17)6-16(35-13)22(32)19-20(24)14(33-3)7-15(34-4)21(19)25/h5-10,22,32H,1H2,2-4H3,(H,27,31)(H,26,28,29)
• InChIKey: GOQUBBRCTMOZBJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 123.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	3.81
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-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (CID 155058582) is N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1cc2oc(C(O)c3c(F)c(OC)cc(OC)c3F)cc2cn1.

What is the InChIKey of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is GOQUBBRCTMOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O5/c1-5-18(31)27-12-10-30(2)29-23(12)28-17-8-13-11(9-26-17)6-16(35-13)22(32)19-20(24)14(33-3)7-15(34-4)21(19)25/h5-10,22,32H,1H2,2-4H3,(H,27,31)(H,26,28,29).

What are the key properties of N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 485.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(2,6-difluoro-3,5-dimethoxyphenyl)-hydroxymethyl]furo[3,2-c]pyridin-6-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155058582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).