CID 155699988

C19H16FN5O3+ — CID 155699988

IUPAC—
SMILESC[N+]1=NC(C(=O)Nc2ccc(OCc3cc(F)cc(C#N)c3)cn2)=C[CH]C1=O.[H][H]
InChIInChI=1S/C19H13FN5O3.H2/c1-25-18(26)5-3-16(24-25)19(27)23-17-4-2-15(10-22-17)28-11-13-6-12(9-21)7-14(20)8-13;/h2-8,10H,11H2,1H3;1H/p+1
InChIKeyRZYFYJJDVRYDBH-UHFFFAOYSA-O
MW381.37 g/mol
LogP2.58
Rot. Bonds5

About CID 155699988

CID 155699988 (PubChem CID 155699988) has the molecular formula C19H16FN5O3+ and a molecular weight of 381.37 g/mol.

Molecular Properties

Compound NameCID 155699988
PubChem CID155699988
Molecular FormulaC19H16FN5O3+
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name—
SMILESC[N+]1=NC(C(=O)Nc2ccc(OCc3cc(F)cc(C#N)c3)cn2)=C[CH]C1=O.[H][H]
InChIInChI=1S/C19H13FN5O3.H2/c1-25-18(26)5-3-16(24-25)19(27)23-17-4-2-15(10-22-17)28-11-13-6-12(9-21)7-14(20)8-13;/h2-8,10H,11H2,1H3;1H/p+1
InChIKeyRZYFYJJDVRYDBH-UHFFFAOYSA-O
XLogP2.58
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
N-(5-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methoxy]benzamide
CID 90237587
3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
CID 116805277
1-[5-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 105402628
6-[[2-(cyclopropylmethoxy)-5-[(3-fluorophenyl)methoxy]benzoyl]amino]pyridine-3-carboxylic acid
CID 71556639
N-(5-acetyl-2-pyridinyl)-3,5-bis(phenylmethoxy)benzamide
CID 142197494
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
1-[3-[(4-cyanophenoxy)methyl]phenyl]-3-(3,5-difluorophenyl)urea
CID 155673807
N-[4-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
CID 122655110
N-(5-cyano-2-pyridinyl)-2,4,5-trimethylbenzamide
CID 115273472

Frequently Asked Questions

What is the IUPAC name of CID 155699988?
The IUPAC name of CID 155699988 (CID 155699988) is not available.
What is the SMILES notation for CID 155699988?
The canonical SMILES for CID 155699988 is C[N+]1=NC(C(=O)Nc2ccc(OCc3cc(F)cc(C#N)c3)cn2)=C[CH]C1=O.[H][H].
What is the InChIKey of CID 155699988?
The InChIKey is RZYFYJJDVRYDBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13FN5O3.H2/c1-25-18(26)5-3-16(24-25)19(27)23-17-4-2-15(10-22-17)28-11-13-6-12(9-21)7-14(20)8-13;/h2-8,10H,11H2,1H3;1H/p+1.
What are the key properties of CID 155699988?
CID 155699988 has a molecular weight of 381.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155699988 is sourced from PubChem (CID 155699988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).