CID 174036974

C25H24B3N7O6S — CID 174036974

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCC(=O)OC)s2)c1OC
InChIInChI=1S/C25H24B3N7O6S/c1-40-18(36)8-9-29-22(38)16-11-30-24(42-16)13-4-3-5-14(20(13)41-2)31-15-10-17(32-21(37)12-6-7-12)34-35-19(15)23(39)33-25(26,27)28/h3-5,10-12H,6-9H2,1-2H3,(H,29,38)(H,33,39)(H2,31,32,34,37)
InChIKeySWIXSFLJWRXFDO-UHFFFAOYSA-N
MW583.01 g/mol
LogP0.84
Rot. Bonds12

About CID 174036974

CID 174036974 (PubChem CID 174036974) has the molecular formula C25H24B3N7O6S and a molecular weight of 583.01 g/mol.

Molecular Properties

Compound NameCID 174036974
PubChem CID174036974
Molecular FormulaC25H24B3N7O6S
Molecular Weight583.01 g/mol
Exact Mass583.18
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCC(=O)OC)s2)c1OC
InChIInChI=1S/C25H24B3N7O6S/c1-40-18(36)8-9-29-22(38)16-11-30-24(42-16)13-4-3-5-14(20(13)41-2)31-15-10-17(32-21(37)12-6-7-12)34-35-19(15)23(39)33-25(26,27)28/h3-5,10-12H,6-9H2,1-2H3,(H,29,38)(H,33,39)(H2,31,32,34,37)
InChIKeySWIXSFLJWRXFDO-UHFFFAOYSA-N
XLogP0.84
TPSA173.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 174036894
CID 174036894
CID 174037304
CID 174037304
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 174037303
CID 174037303
CID 174036977
CID 174036977
CID 174037318
CID 174037318
CID 174037330
CID 174037330
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N-[4-(dimethylamino)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 166584816
CID 174036918
CID 174036918
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
CID 174037190
CID 174037190
CID 174037192
CID 174037192

Frequently Asked Questions

What is the IUPAC name of CID 174036974?
The IUPAC name of CID 174036974 (CID 174036974) is not available.
What is the SMILES notation for CID 174036974?
The canonical SMILES for CID 174036974 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)NCCC(=O)OC)s2)c1OC.
What is the InChIKey of CID 174036974?
The InChIKey is SWIXSFLJWRXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24B3N7O6S/c1-40-18(36)8-9-29-22(38)16-11-30-24(42-16)13-4-3-5-14(20(13)41-2)31-15-10-17(32-21(37)12-6-7-12)34-35-19(15)23(39)33-25(26,27)28/h3-5,10-12H,6-9H2,1-2H3,(H,29,38)(H,33,39)(H2,31,32,34,37).
What are the key properties of CID 174036974?
CID 174036974 has a molecular weight of 583.01 g/mol, XLogP of 0.84, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036974 is sourced from PubChem (CID 174036974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).