1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone

C30H40F2N6O — CID 146428210

IUPAC1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC=C(Cc1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C)/C(F)=C\C(F)=C/C
InChIInChI=1S/C30H40F2N6O/c1-8-22(31)11-27(32)19(2)9-23-12-28-26(15-34-23)30(5,6)18-38(28)29(39)17-37-16-21(4)33-14-25(37)13-24-10-20(3)35-36(24)7/h8,10-12,15,21,25,33H,2,9,13-14,16-18H2,1,3-7H3/b22-8+,27-11+/t21-,25+/m1/s1
InChIKeyOWROPSJRHXUMMN-SWWABSRFSA-N
MW538.69 g/mol
LogP4.48
Rot. Bonds8

About 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone

1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone (PubChem CID 146428210) has the molecular formula C30H40F2N6O and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
PubChem CID146428210
Molecular FormulaC30H40F2N6O
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone
SMILESC=C(Cc1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C)/C(F)=C\C(F)=C/C
InChIInChI=1S/C30H40F2N6O/c1-8-22(31)11-27(32)19(2)9-23-12-28-26(15-34-23)30(5,6)18-38(28)29(39)17-37-16-21(4)33-14-25(37)13-24-10-20(3)35-36(24)7/h8,10-12,15,21,25,33H,2,9,13-14,16-18H2,1,3-7H3/b22-8+,27-11+/t21-,25+/m1/s1
InChIKeyOWROPSJRHXUMMN-SWWABSRFSA-N
XLogP4.48
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone (CID 146428210) is 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone is C=C(Cc1cc2c(cn1)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1Cc1cc(C)nn1C)/C(F)=C\C(F)=C/C.
What is the InChIKey of 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
The InChIKey is OWROPSJRHXUMMN-SWWABSRFSA-N. The full InChI is InChI=1S/C30H40F2N6O/c1-8-22(31)11-27(32)19(2)9-23-12-28-26(15-34-23)30(5,6)18-38(28)29(39)17-37-16-21(4)33-14-25(37)13-24-10-20(3)35-36(24)7/h8,10-12,15,21,25,33H,2,9,13-14,16-18H2,1,3-7H3/b22-8+,27-11+/t21-,25+/m1/s1.
What are the key properties of 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone?
1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone has a molecular weight of 538.69 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3E,5E)-3,5-difluoro-2-methylidenehepta-3,5-dienyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 146428210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).