CID 66770876

C18H13F5N3Na2O5P — CID 66770876

IUPAC—
SMILESO=C(Nc1ccn(Cc2ccc(OP(=O)(O)O)cc2C(F)(F)F)n1)c1c(F)cccc1F.[Na].[Na]
InChIInChI=1S/C18H13F5N3O5P.2Na/c19-13-2-1-3-14(20)16(13)17(27)24-15-6-7-26(25-15)9-10-4-5-11(31-32(28,29)30)8-12(10)18(21,22)23;;/h1-8H,9H2,(H,24,25,27)(H2,28,29,30);;
InChIKeyKJTVRVXCDXNNBR-UHFFFAOYSA-N
MW523.26 g/mol
LogP3.19
Rot. Bonds6

About CID 66770876

CID 66770876 (PubChem CID 66770876) has the molecular formula C18H13F5N3Na2O5P and a molecular weight of 523.26 g/mol.

Molecular Properties

Compound NameCID 66770876
PubChem CID66770876
Molecular FormulaC18H13F5N3Na2O5P
Molecular Weight523.26 g/mol
Exact Mass523.03
IUPAC Name—
SMILESO=C(Nc1ccn(Cc2ccc(OP(=O)(O)O)cc2C(F)(F)F)n1)c1c(F)cccc1F.[Na].[Na]
InChIInChI=1S/C18H13F5N3O5P.2Na/c19-13-2-1-3-14(20)16(13)17(27)24-15-6-7-26(25-15)9-10-4-5-11(31-32(28,29)30)8-12(10)18(21,22)23;;/h1-8H,9H2,(H,24,25,27)(H2,28,29,30);;
InChIKeyKJTVRVXCDXNNBR-UHFFFAOYSA-N
XLogP3.19
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.26
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 66770876 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] dihydrogen phosphate;hydride
CID 173016525
N-[1-[[5-amino-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2,6-difluorobenzamide
CID 59547994
2,6-dichloro-N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 59547908
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
N-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-3-methylpyridine-4-carboxamide
CID 59547925
N-[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 66770627
N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 68643513
2,6-difluoro-N-[1-[[4-(3-methoxypropoxy)-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]cyclohexa-2,4-diene-1-carboxamide
CID 70222838
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19402974
1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
CID 159320562
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286039

Frequently Asked Questions

What is the IUPAC name of CID 66770876?
The IUPAC name of CID 66770876 (CID 66770876) is not available.
What is the SMILES notation for CID 66770876?
The canonical SMILES for CID 66770876 is O=C(Nc1ccn(Cc2ccc(OP(=O)(O)O)cc2C(F)(F)F)n1)c1c(F)cccc1F.[Na].[Na].
What is the InChIKey of CID 66770876?
The InChIKey is KJTVRVXCDXNNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N3O5P.2Na/c19-13-2-1-3-14(20)16(13)17(27)24-15-6-7-26(25-15)9-10-4-5-11(31-32(28,29)30)8-12(10)18(21,22)23;;/h1-8H,9H2,(H,24,25,27)(H2,28,29,30);;.
What are the key properties of CID 66770876?
CID 66770876 has a molecular weight of 523.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66770876 is sourced from PubChem (CID 66770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).