CID 174037330

C27H31B3N8O5 — CID 174037330

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C27H31B3N8O5/c1-26(2,3)43-25(41)31-11-13-38-12-10-17(37-38)16-6-5-7-18(22(16)42-4)32-19-14-20(33-23(39)15-8-9-15)35-36-21(19)24(40)34-27(28,29)30/h5-7,10,12,14-15H,8-9,11,13H2,1-4H3,(H,31,41)(H,34,40)(H2,32,33,35,39)
InChIKeyOPSGNHZSIKDKNN-UHFFFAOYSA-N
MW580.03 g/mol
LogP1.81
Rot. Bonds11

About CID 174037330

CID 174037330 (PubChem CID 174037330) has the molecular formula C27H31B3N8O5 and a molecular weight of 580.03 g/mol.

Molecular Properties

Compound NameCID 174037330
PubChem CID174037330
Molecular FormulaC27H31B3N8O5
Molecular Weight580.03 g/mol
Exact Mass580.27
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C27H31B3N8O5/c1-26(2,3)43-25(41)31-11-13-38-12-10-17(37-38)16-6-5-7-18(22(16)42-4)32-19-14-20(33-23(39)15-8-9-15)35-36-21(19)24(40)34-27(28,29)30/h5-7,10,12,14-15H,8-9,11,13H2,1-4H3,(H,31,41)(H,34,40)(H2,32,33,35,39)
InChIKeyOPSGNHZSIKDKNN-UHFFFAOYSA-N
XLogP1.81
TPSA161.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.03
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 174037190
CID 174037190
CID 174037192
CID 174037192
CID 174037207
CID 174037207
CID 174036918
CID 174036918
CID 174037209
CID 174037209
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 75202034
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 174037062
CID 174037062
CID 174037066
CID 174037066

Frequently Asked Questions

What is the IUPAC name of CID 174037330?
The IUPAC name of CID 174037330 (CID 174037330) is not available.
What is the SMILES notation for CID 174037330?
The canonical SMILES for CID 174037330 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccn(CCNC(=O)OC(C)(C)C)n2)c1OC.
What is the InChIKey of CID 174037330?
The InChIKey is OPSGNHZSIKDKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31B3N8O5/c1-26(2,3)43-25(41)31-11-13-38-12-10-17(37-38)16-6-5-7-18(22(16)42-4)32-19-14-20(33-23(39)15-8-9-15)35-36-21(19)24(40)34-27(28,29)30/h5-7,10,12,14-15H,8-9,11,13H2,1-4H3,(H,31,41)(H,34,40)(H2,32,33,35,39).
What are the key properties of CID 174037330?
CID 174037330 has a molecular weight of 580.03 g/mol, XLogP of 1.81, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037330 is sourced from PubChem (CID 174037330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).