[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

C27H24Cl2FN5O3 — CID 146456451

IUPAC[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)O)cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl2FN5O3/c1-16-21(5-7-24(30)31-16)19-10-18(15-35-9-8-33(2)26(35)32-27(37)38)11-20(13-19)25(36)34(3)14-17-4-6-22(28)23(29)12-17/h4-13H,14-15H2,1-3H3,(H,37,38)
InChIKeyHBIXBLAVXDQJMH-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.54
Rot. Bonds6

About [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid

[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (PubChem CID 146456451) has the molecular formula C27H24Cl2FN5O3 and a molecular weight of 556.43 g/mol. Its IUPAC name is [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.

Molecular Properties

Compound Name[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
PubChem CID146456451
Molecular FormulaC27H24Cl2FN5O3
Molecular Weight556.43 g/mol
Exact Mass555.12
IUPAC Name[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
SMILESCc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)O)cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C27H24Cl2FN5O3/c1-16-21(5-7-24(30)31-16)19-10-18(15-35-9-8-33(2)26(35)32-27(37)38)11-20(13-19)25(36)34(3)14-17-4-6-22(28)23(29)12-17/h4-13H,14-15H2,1-3H3,(H,37,38)
InChIKeyHBIXBLAVXDQJMH-UHFFFAOYSA-N
XLogP5.54
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The IUPAC name of [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid (CID 146456451) is [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid.
What is the SMILES notation for [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The canonical SMILES for [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=NC(=O)O)cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
The InChIKey is HBIXBLAVXDQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FN5O3/c1-16-21(5-7-24(30)31-16)19-10-18(15-35-9-8-33(2)26(35)32-27(37)38)11-20(13-19)25(36)34(3)14-17-4-6-22(28)23(29)12-17/h4-13H,14-15H2,1-3H3,(H,37,38).
What are the key properties of [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid?
[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid has a molecular weight of 556.43 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid is sourced from PubChem (CID 146456451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).