dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate

C30H44FN4O6P — CID 167148884

IUPACdibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCn1nc(C)c(-c2ccc(NC(=O)C(NC(=O)F)C(C3CC3)C3CC3)cc2)c1C
InChIInChI=1S/C30H44FN4O6P/c1-5-7-17-39-42(38,40-18-8-6-2)41-19-35-21(4)26(20(3)34-35)22-13-15-25(16-14-22)32-29(36)28(33-30(31)37)27(23-9-10-23)24-11-12-24/h13-16,23-24,27-28H,5-12,17-19H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyWSHQHIICTRUWLO-UHFFFAOYSA-N
MW606.68 g/mol
LogP7.30
Rot. Bonds18

About dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate

dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate (PubChem CID 167148884) has the molecular formula C30H44FN4O6P and a molecular weight of 606.68 g/mol. Its IUPAC name is dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate.

Molecular Properties

Compound Namedibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate
PubChem CID167148884
Molecular FormulaC30H44FN4O6P
Molecular Weight606.68 g/mol
Exact Mass606.30
IUPAC Namedibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate
SMILESCCCCOP(=O)(OCCCC)OCn1nc(C)c(-c2ccc(NC(=O)C(NC(=O)F)C(C3CC3)C3CC3)cc2)c1C
InChIInChI=1S/C30H44FN4O6P/c1-5-7-17-39-42(38,40-18-8-6-2)41-19-35-21(4)26(20(3)34-35)22-13-15-25(16-14-22)32-29(36)28(33-30(31)37)27(23-9-10-23)24-11-12-24/h13-16,23-24,27-28H,5-12,17-19H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyWSHQHIICTRUWLO-UHFFFAOYSA-N
XLogP7.30
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 24816748
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CID 72873962
CID 153616602
CID 153616602
CID 153616619
CID 153616619
CID 153616651
CID 153616651
CID 156779199
CID 156779199
CID 156779260
CID 156779260
CID 164806473
CID 164806473
CID 166471003
CID 166471003
CID 166471021
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CID 167306443
CID 167306443

Frequently Asked Questions

What is the IUPAC name of dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate?
The IUPAC name of dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate (CID 167148884) is dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate.
What is the SMILES notation for dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate?
The canonical SMILES for dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate is CCCCOP(=O)(OCCCC)OCn1nc(C)c(-c2ccc(NC(=O)C(NC(=O)F)C(C3CC3)C3CC3)cc2)c1C.
What is the InChIKey of dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate?
The InChIKey is WSHQHIICTRUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN4O6P/c1-5-7-17-39-42(38,40-18-8-6-2)41-19-35-21(4)26(20(3)34-35)22-13-15-25(16-14-22)32-29(36)28(33-30(31)37)27(23-9-10-23)24-11-12-24/h13-16,23-24,27-28H,5-12,17-19H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate?
dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate has a molecular weight of 606.68 g/mol, XLogP of 7.30, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [4-[4-[[2-(carbonofluoridoylamino)-3,3-dicyclopropylpropanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl phosphate is sourced from PubChem (CID 167148884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).