CID 174036910

C27H27B3FN9O4 — CID 174036910

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OCC)nn2)cc1Nc1cc(F)cc(-c2cc(C(=O)N(C)C)n(C)n2)c1OC
InChIInChI=1S/C27H27B3FN9O4/c1-6-44-23-8-7-21(36-37-23)34-22-12-17(16(13-32-22)25(41)35-27(28,29)30)33-19-10-14(31)9-15(24(19)43-5)18-11-20(40(4)38-18)26(42)39(2)3/h7-13H,6H2,1-5H3,(H,35,41)(H2,32,33,34,36)
InChIKeyPYIPASPTIAOHKW-UHFFFAOYSA-N
MW593.01 g/mol
LogP1.85
Rot. Bonds11

About CID 174036910

CID 174036910 (PubChem CID 174036910) has the molecular formula C27H27B3FN9O4 and a molecular weight of 593.01 g/mol.

Molecular Properties

Compound NameCID 174036910
PubChem CID174036910
Molecular FormulaC27H27B3FN9O4
Molecular Weight593.01 g/mol
Exact Mass593.24
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OCC)nn2)cc1Nc1cc(F)cc(-c2cc(C(=O)N(C)C)n(C)n2)c1OC
InChIInChI=1S/C27H27B3FN9O4/c1-6-44-23-8-7-21(36-37-23)34-22-12-17(16(13-32-22)25(41)35-27(28,29)30)33-19-10-14(31)9-15(24(19)43-5)18-11-20(40(4)38-18)26(42)39(2)3/h7-13H,6H2,1-5H3,(H,35,41)(H2,32,33,34,36)
InChIKeyPYIPASPTIAOHKW-UHFFFAOYSA-N
XLogP1.85
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.01
LogP ≤ 51.85
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 174037329
CID 174037329
CID 174037088
CID 174037088
CID 174036918
CID 174036918
CID 174037006
CID 174037006
1-[6-[[6-[(dimethylamino)methyl]pyridazin-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 166799144
6-[(2,5-dimethylpyrimidin-4-yl)amino]-N-ethoxy-4-[5-fluoro-2-methoxy-3-(5-methylpyrimidin-2-yl)anilino]pyridine-3-carboxamide
CID 167101505
1-[6-[(5-ethoxy-1-methylpyrazol-3-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170209132
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
CID 174037040
CID 174037040
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 174037209
CID 174037209
CID 174037173
CID 174037173

Frequently Asked Questions

What is the IUPAC name of CID 174036910?
The IUPAC name of CID 174036910 (CID 174036910) is not available.
What is the SMILES notation for CID 174036910?
The canonical SMILES for CID 174036910 is [B]C([B])([B])NC(=O)c1cnc(Nc2ccc(OCC)nn2)cc1Nc1cc(F)cc(-c2cc(C(=O)N(C)C)n(C)n2)c1OC.
What is the InChIKey of CID 174036910?
The InChIKey is PYIPASPTIAOHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27B3FN9O4/c1-6-44-23-8-7-21(36-37-23)34-22-12-17(16(13-32-22)25(41)35-27(28,29)30)33-19-10-14(31)9-15(24(19)43-5)18-11-20(40(4)38-18)26(42)39(2)3/h7-13H,6H2,1-5H3,(H,35,41)(H2,32,33,34,36).
What are the key properties of CID 174036910?
CID 174036910 has a molecular weight of 593.01 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036910 is sourced from PubChem (CID 174036910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).