N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C99H106Cl6F2N12O12S — CID 159055807

About N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 159055807) has the molecular formula C99H106Cl6F2N12O12S and a molecular weight of 1938.79 g/mol. Its IUPAC name is N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 159055807
• Molecular Formula: C99H106Cl6F2N12O12S
• Molecular Weight: 1938.79 g/mol
• Exact Mass: 1934.59
• IUPAC Name: N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2c(cn1)CC(C(C)(O)c1c(Cl)c(OC)cc(OC)c1Cl)=C2.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2cc(C(C)(O)c3c(Cl)c(OC)cc(OC)c3Cl)sc2cn1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2cc(C(F)(F)c3c(Cl)c(OC)cc(OC)c3Cl)oc2cn1
• InChI: InChI=1S/C34H38Cl2N4O4.C33H36Cl2N4O4S.C32H32Cl2F2N4O4/c1-6-30(41)38-27-18-26(40-12-10-39(7-2)11-13-40)9-8-21(27)16-25-17-22-14-24(15-23(22)20-37-25)34(3,42)31-32(35)28(43-4)19-29(44-5)33(31)36;1-6-29(40)37-24-17-23(39-12-10-38(7-2)11-13-39)9-8-20(24)14-22-15-21-16-28(44-27(21)19-36-22)33(3,41)30-31(34)25(42-4)18-26(43-5)32(30)35;1-5-28(41)38-23-16-22(40-11-9-39(6-2)10-12-40)8-7-19(23)13-21-14-20-15-27(44-26(20)18-37-21)32(35,36)29-30(33)24(42-3)17-25(43-4)31(29)34/h6,8-9,14,17-20,42H,1,7,10-13,15-16H2,2-5H3,(H,38,41);6,8-9,15-19,41H,1,7,10-14H2,2-5H3,(H,37,40);5,7-8,14-18H,1,6,9-13H2,2-4H3,(H,38,41)
• InChIKey: JXVPRJBNKUYSEY-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 254.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.79
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 159055807) is N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2c(cn1)CC(C(C)(O)c1c(Cl)c(OC)cc(OC)c1Cl)=C2.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2cc(C(C)(O)c3c(Cl)c(OC)cc(OC)c3Cl)sc2cn1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc2cc(C(F)(F)c3c(Cl)c(OC)cc(OC)c3Cl)oc2cn1.

What is the InChIKey of N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is JXVPRJBNKUYSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N4O4.C33H36Cl2N4O4S.C32H32Cl2F2N4O4/c1-6-30(41)38-27-18-26(40-12-10-39(7-2)11-13-40)9-8-21(27)16-25-17-22-14-24(15-23(22)20-37-25)34(3,42)31-32(35)28(43-4)19-29(44-5)33(31)36;1-6-29(40)37-24-17-23(39-12-10-38(7-2)11-13-39)9-8-20(24)14-22-15-21-16-28(44-27(21)19-36-22)33(3,41)30-31(34)25(42-4)18-26(43-5)32(30)35;1-5-28(41)38-23-16-22(40-11-9-39(6-2)10-12-40)8-7-19(23)13-21-14-20-15-27(44-26(20)18-37-21)32(35,36)29-30(33)24(42-3)17-25(43-4)31(29)34/h6,8-9,14,17-20,42H,1,7,10-13,15-16H2,2-5H3,(H,38,41);6,8-9,15-19,41H,1,7,10-14H2,2-5H3,(H,37,40);5,7-8,14-18H,1,6,9-13H2,2-4H3,(H,38,41).

What are the key properties of N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 1938.79 g/mol, XLogP of 19.99, 30 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2,6-dichloro-3,5-dimethoxyphenyl)-difluoromethyl]furo[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[6-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]-7H-cyclopenta[c]pyridin-3-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;N-[2-[[2-[1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-hydroxyethyl]thieno[2,3-c]pyridin-5-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 159055807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).