CID 174037303

C27H31B3N8O4S — CID 174037303

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCCCN(C)C)s2)c1OC
InChIInChI=1S/C27H31B3N8O4S/c1-14-22(25(41)31-11-6-12-38(2)3)43-26(32-14)16-7-5-8-17(21(16)42-4)33-18-13-19(34-23(39)15-9-10-15)36-37-20(18)24(40)35-27(28,29)30/h5,7-8,13,15H,6,9-12H2,1-4H3,(H,31,41)(H,35,40)(H2,33,34,36,39)
InChIKeyCLMGNIPOYHBFAS-UHFFFAOYSA-N
MW596.10 g/mol
LogP1.54
Rot. Bonds13

About CID 174037303

CID 174037303 (PubChem CID 174037303) has the molecular formula C27H31B3N8O4S and a molecular weight of 596.10 g/mol.

Molecular Properties

Compound NameCID 174037303
PubChem CID174037303
Molecular FormulaC27H31B3N8O4S
Molecular Weight596.10 g/mol
Exact Mass596.25
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCCCN(C)C)s2)c1OC
InChIInChI=1S/C27H31B3N8O4S/c1-14-22(25(41)31-11-6-12-38(2)3)43-26(32-14)16-7-5-8-17(21(16)42-4)33-18-13-19(34-23(39)15-9-10-15)36-37-20(18)24(40)35-27(28,29)30/h5,7-8,13,15H,6,9-12H2,1-4H3,(H,31,41)(H,35,40)(H2,33,34,36,39)
InChIKeyCLMGNIPOYHBFAS-UHFFFAOYSA-N
XLogP1.54
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.10
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 174036918
CID 174036918
CID 174036974
CID 174036974
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 166584893
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 166584826
CID 174037185
CID 174037185
CID 174037066
CID 174037066
CID 174036977
CID 174036977
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[4-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584835
CID 174036894
CID 174036894
CID 174037330
CID 174037330
CID 174037040
CID 174037040
CID 174037207
CID 174037207

Frequently Asked Questions

What is the IUPAC name of CID 174037303?
The IUPAC name of CID 174037303 (CID 174037303) is not available.
What is the SMILES notation for CID 174037303?
The canonical SMILES for CID 174037303 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(C)c(C(=O)NCCCN(C)C)s2)c1OC.
What is the InChIKey of CID 174037303?
The InChIKey is CLMGNIPOYHBFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31B3N8O4S/c1-14-22(25(41)31-11-6-12-38(2)3)43-26(32-14)16-7-5-8-17(21(16)42-4)33-18-13-19(34-23(39)15-9-10-15)36-37-20(18)24(40)35-27(28,29)30/h5,7-8,13,15H,6,9-12H2,1-4H3,(H,31,41)(H,35,40)(H2,33,34,36,39).
What are the key properties of CID 174037303?
CID 174037303 has a molecular weight of 596.10 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037303 is sourced from PubChem (CID 174037303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).