1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol

C36H36ClFN6O — CID 167098460

IUPAC1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol
SMILESC=C(O)c1c(C)cc(N2CCN(C(=C)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cccnc5)c4n3)C(C)(C)C2)nc1C
InChIInChI=1S/C36H36ClFN6O/c1-22-16-33(40-23(2)34(22)25(4)45)42-14-15-44(36(5,6)21-42)24(3)32-12-10-28-29(27-9-11-30(37)31(38)17-27)20-43(35(28)41-32)19-26-8-7-13-39-18-26/h7-13,16-18,20,45H,3-4,14-15,19,21H2,1-2,5-6H3
InChIKeyOMITVYGURQNEDN-UHFFFAOYSA-N
MW623.18 g/mol
LogP8.05
Rot. Bonds7

About 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol

1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol (PubChem CID 167098460) has the molecular formula C36H36ClFN6O and a molecular weight of 623.18 g/mol. Its IUPAC name is 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol.

Molecular Properties

Compound Name1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol
PubChem CID167098460
Molecular FormulaC36H36ClFN6O
Molecular Weight623.18 g/mol
Exact Mass622.26
IUPAC Name1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol
SMILESC=C(O)c1c(C)cc(N2CCN(C(=C)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cccnc5)c4n3)C(C)(C)C2)nc1C
InChIInChI=1S/C36H36ClFN6O/c1-22-16-33(40-23(2)34(22)25(4)45)42-14-15-44(36(5,6)21-42)24(3)32-12-10-28-29(27-9-11-30(37)31(38)17-27)20-43(35(28)41-32)19-26-8-7-13-39-18-26/h7-13,16-18,20,45H,3-4,14-15,19,21H2,1-2,5-6H3
InChIKeyOMITVYGURQNEDN-UHFFFAOYSA-N
XLogP8.05
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.18
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol?
The IUPAC name of 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol (CID 167098460) is 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol.
What is the SMILES notation for 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol?
The canonical SMILES for 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol is C=C(O)c1c(C)cc(N2CCN(C(=C)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cccnc5)c4n3)C(C)(C)C2)nc1C.
What is the InChIKey of 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol?
The InChIKey is OMITVYGURQNEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN6O/c1-22-16-33(40-23(2)34(22)25(4)45)42-14-15-44(36(5,6)21-42)24(3)32-12-10-28-29(27-9-11-30(37)31(38)17-27)20-43(35(28)41-32)19-26-8-7-13-39-18-26/h7-13,16-18,20,45H,3-4,14-15,19,21H2,1-2,5-6H3.
What are the key properties of 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol?
1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol has a molecular weight of 623.18 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[1-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethyl-3-pyridinyl]ethenol is sourced from PubChem (CID 167098460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).