CID 174037329

C22H19B3FN9O3 — CID 174037329

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OC)nn2)cc1Nc1cc(F)cc(-c2cnn(C)n2)c1OC
InChIInChI=1S/C22H19B3FN9O3/c1-35-28-10-16(34-35)12-6-11(26)7-15(20(12)38-3)29-14-8-18(30-17-4-5-19(37-2)33-32-17)27-9-13(14)21(36)31-22(23,24)25/h4-10H,1-3H3,(H,31,36)(H2,27,29,30,32)
InChIKeyBOBGZVIHROEYQX-UHFFFAOYSA-N
MW508.89 g/mol
LogP1.16
Rot. Bonds9

About CID 174037329

CID 174037329 (PubChem CID 174037329) has the molecular formula C22H19B3FN9O3 and a molecular weight of 508.89 g/mol.

Molecular Properties

Compound NameCID 174037329
PubChem CID174037329
Molecular FormulaC22H19B3FN9O3
Molecular Weight508.89 g/mol
Exact Mass509.19
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OC)nn2)cc1Nc1cc(F)cc(-c2cnn(C)n2)c1OC
InChIInChI=1S/C22H19B3FN9O3/c1-35-28-10-16(34-35)12-6-11(26)7-15(20(12)38-3)29-14-8-18(30-17-4-5-19(37-2)33-32-17)27-9-13(14)21(36)31-22(23,24)25/h4-10H,1-3H3,(H,31,36)(H2,27,29,30,32)
InChIKeyBOBGZVIHROEYQX-UHFFFAOYSA-N
XLogP1.16
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 174036910
CID 174036910
CID 174037006
CID 174037006
4-[5-fluoro-2-methoxy-3-(5-methylpyrazin-2-yl)anilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]-N-methoxypyridine-3-carboxamide
CID 163387582
6-(cyclopropanecarbonylamino)-4-[3-(2-cyclopropyltriazol-4-yl)-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822314
6-(cyclopropanecarbonylamino)-4-[5-ethyl-2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167705488
CID 174037088
CID 174037088
6-amino-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 167560703
6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-4-[2-methoxy-3-(2-methyltriazol-4-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166510214
6-[(5-cyano-1-methylpyrazol-3-yl)amino]-4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166492849
4-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-N-methylpyridine-3-carboxamide
CID 90153927
CID 174037173
CID 174037173
6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide
CID 163387397

Frequently Asked Questions

What is the IUPAC name of CID 174037329?
The IUPAC name of CID 174037329 (CID 174037329) is not available.
What is the SMILES notation for CID 174037329?
The canonical SMILES for CID 174037329 is [B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OC)nn2)cc1Nc1cc(F)cc(-c2cnn(C)n2)c1OC.
What is the InChIKey of CID 174037329?
The InChIKey is BOBGZVIHROEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19B3FN9O3/c1-35-28-10-16(34-35)12-6-11(26)7-15(20(12)38-3)29-14-8-18(30-17-4-5-19(37-2)33-32-17)27-9-13(14)21(36)31-22(23,24)25/h4-10H,1-3H3,(H,31,36)(H2,27,29,30,32).
What are the key properties of CID 174037329?
CID 174037329 has a molecular weight of 508.89 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037329 is sourced from PubChem (CID 174037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).