CID 174036894

C25H24B3N7O4S — CID 174036894

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCC3C)s2)c1OC
InChIInChI=1S/C25H24B3N7O4S/c1-12-8-9-35(12)24(38)17-11-29-23(40-17)14-4-3-5-15(20(14)39-2)30-16-10-18(31-21(36)13-6-7-13)33-34-19(16)22(37)32-25(26,27)28/h3-5,10-13H,6-9H2,1-2H3,(H,32,37)(H2,30,31,33,36)
InChIKeyPGZHWOSCTFMXHA-UHFFFAOYSA-N
MW551.02 g/mol
LogP1.78
Rot. Bonds9

About CID 174036894

CID 174036894 (PubChem CID 174036894) has the molecular formula C25H24B3N7O4S and a molecular weight of 551.02 g/mol.

Molecular Properties

Compound NameCID 174036894
PubChem CID174036894
Molecular FormulaC25H24B3N7O4S
Molecular Weight551.02 g/mol
Exact Mass551.19
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCC3C)s2)c1OC
InChIInChI=1S/C25H24B3N7O4S/c1-12-8-9-35(12)24(38)17-11-29-23(40-17)14-4-3-5-15(20(14)39-2)30-16-10-18(31-21(36)13-6-7-13)33-34-19(16)22(37)32-25(26,27)28/h3-5,10-13H,6-9H2,1-2H3,(H,32,37)(H2,30,31,33,36)
InChIKeyPGZHWOSCTFMXHA-UHFFFAOYSA-N
XLogP1.78
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 174036974
CID 174036974
CID 174037304
CID 174037304
CID 174036977
CID 174036977
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
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585036
CID 174037209
CID 174037209
6-(cyclopropanecarbonylamino)-4-[3-[5-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585044
CID 174037207
CID 174037207
CID 174037040
CID 174037040
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
CID 174037330
CID 174037330
tert-butyl N-[2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-1,3-thiazol-5-yl]carbamate
CID 166584857

Frequently Asked Questions

What is the IUPAC name of CID 174036894?
The IUPAC name of CID 174036894 (CID 174036894) is not available.
What is the SMILES notation for CID 174036894?
The canonical SMILES for CID 174036894 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(C(=O)N3CCC3C)s2)c1OC.
What is the InChIKey of CID 174036894?
The InChIKey is PGZHWOSCTFMXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24B3N7O4S/c1-12-8-9-35(12)24(38)17-11-29-23(40-17)14-4-3-5-15(20(14)39-2)30-16-10-18(31-21(36)13-6-7-13)33-34-19(16)22(37)32-25(26,27)28/h3-5,10-13H,6-9H2,1-2H3,(H,32,37)(H2,30,31,33,36).
What are the key properties of CID 174036894?
CID 174036894 has a molecular weight of 551.02 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036894 is sourced from PubChem (CID 174036894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).