N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane

C24H35Cl2FN4O2 — CID 143014287

IUPACN-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane
SMILESC/C=C(Nc1c(C(=O)NOCC2CC2)cc2c(ncn2C)c1F)\C(Cl)=C/C(C)Cl.CC.CC
InChIInChI=1S/C20H23Cl2FN4O2.2C2H6/c1-4-15(14(22)7-11(2)21)25-18-13(20(28)26-29-9-12-5-6-12)8-16-19(17(18)23)24-10-27(16)3;2*1-2/h4,7-8,10-12,25H,5-6,9H2,1-3H3,(H,26,28);2*1-2H3/b14-7+,15-4+;;
InChIKeyQXKPYLCQYVTXOL-LZIVXWBQSA-N
MW501.47 g/mol
LogP6.90
Rot. Bonds8

About N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane

N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane (PubChem CID 143014287) has the molecular formula C24H35Cl2FN4O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane
PubChem CID143014287
Molecular FormulaC24H35Cl2FN4O2
Molecular Weight501.47 g/mol
Exact Mass500.21
IUPAC NameN-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane
SMILESC/C=C(Nc1c(C(=O)NOCC2CC2)cc2c(ncn2C)c1F)\C(Cl)=C/C(C)Cl.CC.CC
InChIInChI=1S/C20H23Cl2FN4O2.2C2H6/c1-4-15(14(22)7-11(2)21)25-18-13(20(28)26-29-9-12-5-6-12)8-16-19(17(18)23)24-10-27(16)3;2*1-2/h4,7-8,10-12,25H,5-6,9H2,1-3H3,(H,26,28);2*1-2H3/b14-7+,15-4+;;
InChIKeyQXKPYLCQYVTXOL-LZIVXWBQSA-N
XLogP6.90
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane?
The IUPAC name of N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane (CID 143014287) is N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane.
What is the SMILES notation for N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane?
The canonical SMILES for N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane is C/C=C(Nc1c(C(=O)NOCC2CC2)cc2c(ncn2C)c1F)\C(Cl)=C/C(C)Cl.CC.CC.
What is the InChIKey of N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane?
The InChIKey is QXKPYLCQYVTXOL-LZIVXWBQSA-N. The full InChI is InChI=1S/C20H23Cl2FN4O2.2C2H6/c1-4-15(14(22)7-11(2)21)25-18-13(20(28)26-29-9-12-5-6-12)8-16-19(17(18)23)24-10-27(16)3;2*1-2/h4,7-8,10-12,25H,5-6,9H2,1-3H3,(H,26,28);2*1-2H3/b14-7+,15-4+;;.
What are the key properties of N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane?
N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane has a molecular weight of 501.47 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-6-[[(2E,4E)-4,6-dichlorohepta-2,4-dien-3-yl]amino]-7-fluoro-3-methylbenzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 143014287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).