N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C31H31F2N5O5 — CID 155058248

About N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155058248) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155058248
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2n1
• InChI: InChI=1S/C31H31F2N5O5/c1-5-26(39)35-21-16-19(38-13-11-37(6-2)12-14-38)8-9-20(21)34-25-10-7-18-15-24(43-31(18)36-25)30(40)27-28(32)22(41-3)17-23(42-4)29(27)33/h5,7-10,15-17H,1,6,11-14H2,2-4H3,(H,34,36)(H,35,39)
• InChIKey: XMFGOCSTGNGGHQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155058248) is N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2n1.

What is the InChIKey of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is XMFGOCSTGNGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-5-26(39)35-21-16-19(38-13-11-37(6-2)12-14-38)8-9-20(21)34-25-10-7-18-15-24(43-31(18)36-25)30(40)27-28(32)22(41-3)17-23(42-4)29(27)33/h5,7-10,15-17H,1,6,11-14H2,2-4H3,(H,34,36)(H,35,39).

What are the key properties of N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 591.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 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)furo[2,3-b]pyridin-6-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155058248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).