CID 174037304

C26H27B3N8O4S — CID 174037304

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC
InChIInChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1
InChIKeyWZBRMIAQBOOCIW-CYBMUJFWSA-N
MW580.06 g/mol
LogP1.40
Rot. Bonds13

About CID 174037304

CID 174037304 (PubChem CID 174037304) has the molecular formula C26H27B3N8O4S and a molecular weight of 580.06 g/mol.

Molecular Properties

Compound NameCID 174037304
PubChem CID174037304
Molecular FormulaC26H27B3N8O4S
Molecular Weight580.06 g/mol
Exact Mass580.22
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC
InChIInChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1
InChIKeyWZBRMIAQBOOCIW-CYBMUJFWSA-N
XLogP1.40
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 174037304 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 174036974
CID 174036974
CID 174036894
CID 174036894
CID 174036977
CID 174036977
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
CID 174037192
CID 174037192
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[4-(dimethylamino)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 166584816
CID 174037303
CID 174037303
CID 174037207
CID 174037207
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 166584824
CID 174037330
CID 174037330
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585083
CID 174037066
CID 174037066

Frequently Asked Questions

What is the IUPAC name of CID 174037304?
The IUPAC name of CID 174037304 (CID 174037304) is not available.
What is the SMILES notation for CID 174037304?
The canonical SMILES for CID 174037304 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N[C@H](C)CNC=C)s2)c1OC.
What is the InChIKey of CID 174037304?
The InChIKey is WZBRMIAQBOOCIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H27B3N8O4S/c1-4-30-11-13(2)32-23(39)18-12-31-25(42-18)15-6-5-7-16(21(15)41-3)33-17-10-19(34-22(38)14-8-9-14)36-37-20(17)24(40)35-26(27,28)29/h4-7,10,12-14,30H,1,8-9,11H2,2-3H3,(H,32,39)(H,35,40)(H2,33,34,36,38)/t13-/m1/s1.
What are the key properties of CID 174037304?
CID 174037304 has a molecular weight of 580.06 g/mol, XLogP of 1.40, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037304 is sourced from PubChem (CID 174037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).