CID 174037192

C26H31B3N8O4 — CID 174037192

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC[C@H](O)CC)n2)c1OC
InChIInChI=1S/C26H31B3N8O4/c1-3-16(38)14-30-10-12-37-11-9-18(36-37)17-5-4-6-19(23(17)41-2)31-20-13-21(32-24(39)15-7-8-15)34-35-22(20)25(40)33-26(27,28)29/h4-6,9,11,13,15-16,30,38H,3,7-8,10,12,14H2,1-2H3,(H,33,40)(H2,31,32,34,39)/t16-/m1/s1
InChIKeyJDKDOCREZQTOLB-MRXNPFEDSA-N
MW552.02 g/mol
LogP0.65
Rot. Bonds14

About CID 174037192

CID 174037192 (PubChem CID 174037192) has the molecular formula C26H31B3N8O4 and a molecular weight of 552.02 g/mol.

Molecular Properties

Compound NameCID 174037192
PubChem CID174037192
Molecular FormulaC26H31B3N8O4
Molecular Weight552.02 g/mol
Exact Mass552.27
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC[C@H](O)CC)n2)c1OC
InChIInChI=1S/C26H31B3N8O4/c1-3-16(38)14-30-10-12-37-11-9-18(36-37)17-5-4-6-19(23(17)41-2)31-20-13-21(32-24(39)15-7-8-15)34-35-22(20)25(40)33-26(27,28)29/h4-6,9,11,13,15-16,30,38H,3,7-8,10,12,14H2,1-2H3,(H,33,40)(H2,31,32,34,39)/t16-/m1/s1
InChIKeyJDKDOCREZQTOLB-MRXNPFEDSA-N
XLogP0.65
TPSA155.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.02
LogP ≤ 50.65
H-Bond Donors ≤ 55
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 174037330
CID 174037330
CID 174037207
CID 174037207
CID 174036918
CID 174036918
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
CID 174037190
CID 174037190
CID 174037209
CID 174037209
CID 174037040
CID 174037040
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
CID 174036974
CID 174036974
CID 174036894
CID 174036894
CID 174037304
CID 174037304
CID 174037066
CID 174037066

Frequently Asked Questions

What is the IUPAC name of CID 174037192?
The IUPAC name of CID 174037192 (CID 174037192) is not available.
What is the SMILES notation for CID 174037192?
The canonical SMILES for CID 174037192 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC[C@H](O)CC)n2)c1OC.
What is the InChIKey of CID 174037192?
The InChIKey is JDKDOCREZQTOLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31B3N8O4/c1-3-16(38)14-30-10-12-37-11-9-18(36-37)17-5-4-6-19(23(17)41-2)31-20-13-21(32-24(39)15-7-8-15)34-35-22(20)25(40)33-26(27,28)29/h4-6,9,11,13,15-16,30,38H,3,7-8,10,12,14H2,1-2H3,(H,33,40)(H2,31,32,34,39)/t16-/m1/s1.
What are the key properties of CID 174037192?
CID 174037192 has a molecular weight of 552.02 g/mol, XLogP of 0.65, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037192 is sourced from PubChem (CID 174037192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).