4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C26H34ClFN6O — CID 143857532

IUPAC4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=C/C(F)=C\N=C(/C)n1cc(C(=O)NCC2(N3CCNC(C)C3)CCCCC2)c2c(Cl)ccnc21
InChIInChI=1S/C26H34ClFN6O/c1-4-20(28)14-31-19(3)34-16-21(23-22(27)8-11-30-24(23)34)25(35)32-17-26(9-6-5-7-10-26)33-13-12-29-18(2)15-33/h4,8,11,14,16,18,29H,1,5-7,9-10,12-13,15,17H2,2-3H3,(H,32,35)/b20-14+,31-19+
InChIKeyHZWGBQMDBOTJGX-PREZIBNVSA-N
MW501.05 g/mol
LogP4.68
Rot. Bonds6

About 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 143857532) has the molecular formula C26H34ClFN6O and a molecular weight of 501.05 g/mol. Its IUPAC name is 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID143857532
Molecular FormulaC26H34ClFN6O
Molecular Weight501.05 g/mol
Exact Mass500.25
IUPAC Name4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESC=C/C(F)=C\N=C(/C)n1cc(C(=O)NCC2(N3CCNC(C)C3)CCCCC2)c2c(Cl)ccnc21
InChIInChI=1S/C26H34ClFN6O/c1-4-20(28)14-31-19(3)34-16-21(23-22(27)8-11-30-24(23)34)25(35)32-17-26(9-6-5-7-10-26)33-13-12-29-18(2)15-33/h4,8,11,14,16,18,29H,1,5-7,9-10,12-13,15,17H2,2-3H3,(H,32,35)/b20-14+,31-19+
InChIKeyHZWGBQMDBOTJGX-PREZIBNVSA-N
XLogP4.68
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 143857532) is 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is C=C/C(F)=C\N=C(/C)n1cc(C(=O)NCC2(N3CCNC(C)C3)CCCCC2)c2c(Cl)ccnc21.
What is the InChIKey of 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is HZWGBQMDBOTJGX-PREZIBNVSA-N. The full InChI is InChI=1S/C26H34ClFN6O/c1-4-20(28)14-31-19(3)34-16-21(23-22(27)8-11-30-24(23)34)25(35)32-17-26(9-6-5-7-10-26)33-13-12-29-18(2)15-33/h4,8,11,14,16,18,29H,1,5-7,9-10,12-13,15,17H2,2-3H3,(H,32,35)/b20-14+,31-19+.
What are the key properties of 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 501.05 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 143857532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).