methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate

C24H20F2N6O3 — CID 156640190

IUPACmethyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3CC3CC3)c2)c(F)cc1F
InChIInChI=1S/C24H20F2N6O3/c1-35-24(34)21-10-27-12-32(21)20-8-17(18(25)9-19(20)26)23(33)29-16-4-2-3-15(7-16)22-30-28-13-31(22)11-14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,29,33)
InChIKeyMABDKRCXCPSWCG-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.86
Rot. Bonds7

About methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate

methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate (PubChem CID 156640190) has the molecular formula C24H20F2N6O3 and a molecular weight of 478.46 g/mol. Its IUPAC name is methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate
PubChem CID156640190
Molecular FormulaC24H20F2N6O3
Molecular Weight478.46 g/mol
Exact Mass478.16
IUPAC Namemethyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3CC3CC3)c2)c(F)cc1F
InChIInChI=1S/C24H20F2N6O3/c1-35-24(34)21-10-27-12-32(21)20-8-17(18(25)9-19(20)26)23(33)29-16-4-2-3-15(7-16)22-30-28-13-31(22)11-14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,29,33)
InChIKeyMABDKRCXCPSWCG-UHFFFAOYSA-N
XLogP3.86
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate (CID 156640190) is methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate is COC(=O)c1cncn1-c1cc(C(=O)Nc2cccc(-c3nncn3CC3CC3)c2)c(F)cc1F.
What is the InChIKey of methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate?
The InChIKey is MABDKRCXCPSWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O3/c1-35-24(34)21-10-27-12-32(21)20-8-17(18(25)9-19(20)26)23(33)29-16-4-2-3-15(7-16)22-30-28-13-31(22)11-14-5-6-14/h2-4,7-10,12-14H,5-6,11H2,1H3,(H,29,33).
What are the key properties of methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate?
methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]carbamoyl]-2,4-difluorophenyl]imidazole-4-carboxylate is sourced from PubChem (CID 156640190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).