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

C23H19Cl2F2N5O4 — CID 155058450

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

N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 155058450) has the molecular formula C23H19Cl2F2N5O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 155058450
• Molecular Formula: C23H19Cl2F2N5O4
• Molecular Weight: 538.34 g/mol
• Exact Mass: 537.08
• IUPAC Name: N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cn(C)nc1Nc1cc2cc(C(F)(F)c3c(Cl)c(OC)cc(OC)c3Cl)oc2cn1
• InChI: InChI=1S/C23H19Cl2F2N5O4/c1-5-18(33)29-12-10-32(2)31-22(12)30-17-7-11-6-16(36-15(11)9-28-17)23(26,27)19-20(24)13(34-3)8-14(35-4)21(19)25/h5-10H,1H2,2-4H3,(H,29,33)(H,28,30,31)
• InChIKey: QNIYCQAEWWWDSC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.34
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide (CID 155058450) is N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cn(C)nc1Nc1cc2cc(C(F)(F)c3c(Cl)c(OC)cc(OC)c3Cl)oc2cn1.

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

The InChIKey is QNIYCQAEWWWDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N5O4/c1-5-18(33)29-12-10-32(2)31-22(12)30-17-7-11-6-16(36-15(11)9-28-17)23(26,27)19-20(24)13(34-3)8-14(35-4)21(19)25/h5-10H,1H2,2-4H3,(H,29,33)(H,28,30,31).

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

N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 538.34 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]amino]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).