CID 163390738

C30H35FN4O3SU — CID 163390738

IUPAC—
SMILESC#C.CC.COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C/C=C\C1=C(C)CCOC1.[U+2]
InChIInChI=1S/C16H12FN4O2S.C10H15O.C2H6.C2H2.U/c1-9-6-10(14-12(17)4-3-5-13(14)23-2)11(7-18-9)15(22)20-16-21-19-8-24-16;1-3-4-5-10-8-11-7-6-9(10)2;2*1-2;/h3-7H,1-2H3,(H,20,21,22);4-5H,1,3,6-8H2,2H3;1-2H3;1-2H;/q2*-1;;;+2/b;5-4-;;;
InChIKeyPGGUXOIMPOHUBW-HUIVKAEKSA-N
MW788.73 g/mol
LogP6.89
Rot. Bonds6

About CID 163390738

CID 163390738 (PubChem CID 163390738) has the molecular formula C30H35FN4O3SU and a molecular weight of 788.73 g/mol.

Molecular Properties

Compound NameCID 163390738
PubChem CID163390738
Molecular FormulaC30H35FN4O3SU
Molecular Weight788.73 g/mol
Exact Mass788.29
IUPAC Name—
SMILESC#C.CC.COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C/C=C\C1=C(C)CCOC1.[U+2]
InChIInChI=1S/C16H12FN4O2S.C10H15O.C2H6.C2H2.U/c1-9-6-10(14-12(17)4-3-5-13(14)23-2)11(7-18-9)15(22)20-16-21-19-8-24-16;1-3-4-5-10-8-11-7-6-9(10)2;2*1-2;/h3-7H,1-2H3,(H,20,21,22);4-5H,1,3,6-8H2,2H3;1-2H3;1-2H;/q2*-1;;;+2/b;5-4-;;;
InChIKeyPGGUXOIMPOHUBW-HUIVKAEKSA-N
XLogP6.89
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.73
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 163390738 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

CID 163391497
CID 163391497
4-(2-fluoro-6-methoxyphenyl)-N-[5-[2-(3-hydroxy-1-bicyclo[1.1.0]butanyl)ethyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 163390757
N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(oxetan-3-yloxy)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 167102725
N-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethoxy)-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 170550576
4-(2-fluoro-6-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 167102223
N-[5-[(2E,3Z,5E)-2-butan-2-ylidene-5-(1-hydroxyethyl)hepta-3,5-dienoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 163390853
N-[5-[[5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-2-pyridinyl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-fluoro-6-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 170550742
4-(3-fluoro-5-methoxy-2-methyl-4-pyridinyl)-6-methyl-N-[5-(oxetan-3-yloxy)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 166163492
4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-(oxane-4-carbonyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 176892234
4-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-N-[5-[[(2S)-1,4-dioxan-2-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 167102993
methyl 4-(2-chloro-6-methoxyphenyl)-6-methylpyridine-3-carboxylate
CID 166162954
4-(3-fluoro-4-methoxyphenyl)-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 166163397

Frequently Asked Questions

What is the IUPAC name of CID 163390738?
The IUPAC name of CID 163390738 (CID 163390738) is not available.
What is the SMILES notation for CID 163390738?
The canonical SMILES for CID 163390738 is C#C.CC.COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nn[c-]s1.[CH2-]C/C=C\C1=C(C)CCOC1.[U+2].
What is the InChIKey of CID 163390738?
The InChIKey is PGGUXOIMPOHUBW-HUIVKAEKSA-N. The full InChI is InChI=1S/C16H12FN4O2S.C10H15O.C2H6.C2H2.U/c1-9-6-10(14-12(17)4-3-5-13(14)23-2)11(7-18-9)15(22)20-16-21-19-8-24-16;1-3-4-5-10-8-11-7-6-9(10)2;2*1-2;/h3-7H,1-2H3,(H,20,21,22);4-5H,1,3,6-8H2,2H3;1-2H3;1-2H;/q2*-1;;;+2/b;5-4-;;;.
What are the key properties of CID 163390738?
CID 163390738 has a molecular weight of 788.73 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163390738 is sourced from PubChem (CID 163390738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).