CID 174037088

C29H32B3FN8O5 — CID 174037088

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(C(=O)N3CCC(CCO)CC3)n(C)n2)c1OC
InChIInChI=1S/C29H32B3FN8O5/c1-40-22(28(45)41-8-5-15(6-9-41)7-10-42)13-19(39-40)18-11-17(33)12-21(25(18)46-2)34-20-14-23(35-26(43)16-3-4-16)37-38-24(20)27(44)36-29(30,31)32/h11-16,42H,3-10H2,1-2H3,(H,36,44)(H2,34,35,37,43)
InChIKeyUSMLOJRLSGSBDE-UHFFFAOYSA-N
MW624.06 g/mol
LogP1.20
Rot. Bonds11

About CID 174037088

CID 174037088 (PubChem CID 174037088) has the molecular formula C29H32B3FN8O5 and a molecular weight of 624.06 g/mol.

Molecular Properties

Compound NameCID 174037088
PubChem CID174037088
Molecular FormulaC29H32B3FN8O5
Molecular Weight624.06 g/mol
Exact Mass624.28
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(C(=O)N3CCC(CCO)CC3)n(C)n2)c1OC
InChIInChI=1S/C29H32B3FN8O5/c1-40-22(28(45)41-8-5-15(6-9-41)7-10-42)13-19(39-40)18-11-17(33)12-21(25(18)46-2)34-20-14-23(35-26(43)16-3-4-16)37-38-24(20)27(44)36-29(30,31)32/h11-16,42H,3-10H2,1-2H3,(H,36,44)(H2,34,35,37,43)
InChIKeyUSMLOJRLSGSBDE-UHFFFAOYSA-N
XLogP1.20
TPSA163.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 174037088 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 174037209
CID 174037209
CID 174037040
CID 174037040
CID 174037006
CID 174037006
CID 174036918
CID 174036918
CID 174036977
CID 174036977
CID 174037207
CID 174037207
6-(cyclopropanecarbonylamino)-4-[3-(2-cyclopropyltriazol-4-yl)-5-fluoro-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822314
CID 174037330
CID 174037330
CID 174036894
CID 174036894
CID 174036964
CID 174036964
CID 174037192
CID 174037192
CID 174037066
CID 174037066

Frequently Asked Questions

What is the IUPAC name of CID 174037088?
The IUPAC name of CID 174037088 (CID 174037088) is not available.
What is the SMILES notation for CID 174037088?
The canonical SMILES for CID 174037088 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2cc(C(=O)N3CCC(CCO)CC3)n(C)n2)c1OC.
What is the InChIKey of CID 174037088?
The InChIKey is USMLOJRLSGSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32B3FN8O5/c1-40-22(28(45)41-8-5-15(6-9-41)7-10-42)13-19(39-40)18-11-17(33)12-21(25(18)46-2)34-20-14-23(35-26(43)16-3-4-16)37-38-24(20)27(44)36-29(30,31)32/h11-16,42H,3-10H2,1-2H3,(H,36,44)(H2,34,35,37,43).
What are the key properties of CID 174037088?
CID 174037088 has a molecular weight of 624.06 g/mol, XLogP of 1.20, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037088 is sourced from PubChem (CID 174037088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).