CID 175787079

C25H33N6Na2O6P — CID 175787079

IUPAC—
SMILESCc1nn(COP(=O)(O)O)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1.[Na].[Na]
InChIInChI=1S/C25H33N6O6P.2Na/c1-16-22(17(2)31(29-16)15-37-38(34,35)36)18-9-11-20(12-10-18)27-25(33)23(19-7-5-4-6-8-19)28-24(32)21-13-14-26-30(21)3;;/h9-14,19,23H,4-8,15H2,1-3H3,(H,27,33)(H,28,32)(H2,34,35,36);;/t23-;;/m0../s1
InChIKeySAYUMTBHKIEWIQ-IFUPQEAVSA-N
MW590.53 g/mol
LogP2.52
Rot. Bonds9

About CID 175787079

CID 175787079 (PubChem CID 175787079) has the molecular formula C25H33N6Na2O6P and a molecular weight of 590.53 g/mol.

Molecular Properties

Compound NameCID 175787079
PubChem CID175787079
Molecular FormulaC25H33N6Na2O6P
Molecular Weight590.53 g/mol
Exact Mass590.20
IUPAC Name—
SMILESCc1nn(COP(=O)(O)O)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1.[Na].[Na]
InChIInChI=1S/C25H33N6O6P.2Na/c1-16-22(17(2)31(29-16)15-37-38(34,35)36)18-9-11-20(12-10-18)27-25(33)23(19-7-5-4-6-8-19)28-24(32)21-13-14-26-30(21)3;;/h9-14,19,23H,4-8,15H2,1-3H3,(H,27,33)(H,28,32)(H2,34,35,36);;/t23-;;/m0../s1
InChIKeySAYUMTBHKIEWIQ-IFUPQEAVSA-N
XLogP2.52
TPSA160.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
CID 151038071
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 175146943
N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148794
N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148783
N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275751
N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155690845
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164806391
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
CID 177146963
N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopentan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779274

Frequently Asked Questions

What is the IUPAC name of CID 175787079?
The IUPAC name of CID 175787079 (CID 175787079) is not available.
What is the SMILES notation for CID 175787079?
The canonical SMILES for CID 175787079 is Cc1nn(COP(=O)(O)O)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1.[Na].[Na].
What is the InChIKey of CID 175787079?
The InChIKey is SAYUMTBHKIEWIQ-IFUPQEAVSA-N. The full InChI is InChI=1S/C25H33N6O6P.2Na/c1-16-22(17(2)31(29-16)15-37-38(34,35)36)18-9-11-20(12-10-18)27-25(33)23(19-7-5-4-6-8-19)28-24(32)21-13-14-26-30(21)3;;/h9-14,19,23H,4-8,15H2,1-3H3,(H,27,33)(H,28,32)(H2,34,35,36);;/t23-;;/m0../s1.
What are the key properties of CID 175787079?
CID 175787079 has a molecular weight of 590.53 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175787079 is sourced from PubChem (CID 175787079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).