CID 174036867

C27H29B3N8O6 — CID 174036867

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2noc(CN3CCN(C(=O)OC)CC3)n2)c1OC
InChIInChI=1S/C27H29B3N8O6/c1-42-22-16(23-34-21(44-36-23)14-37-8-10-38(11-9-37)26(41)43-2)4-3-5-18(22)32-19-12-20(33-24(39)15-6-7-15)31-13-17(19)25(40)35-27(28,29)30/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,35,40)(H2,31,32,33,39)
InChIKeyZRNIDQANQIFTFW-UHFFFAOYSA-N
MW594.02 g/mol
LogP0.96
Rot. Bonds10

About CID 174036867

CID 174036867 (PubChem CID 174036867) has the molecular formula C27H29B3N8O6 and a molecular weight of 594.02 g/mol.

Molecular Properties

Compound NameCID 174036867
PubChem CID174036867
Molecular FormulaC27H29B3N8O6
Molecular Weight594.02 g/mol
Exact Mass594.25
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2noc(CN3CCN(C(=O)OC)CC3)n2)c1OC
InChIInChI=1S/C27H29B3N8O6/c1-42-22-16(23-34-21(44-36-23)14-37-8-10-38(11-9-37)26(41)43-2)4-3-5-18(22)32-19-12-20(33-24(39)15-6-7-15)31-13-17(19)25(40)35-27(28,29)30/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,35,40)(H2,31,32,33,39)
InChIKeyZRNIDQANQIFTFW-UHFFFAOYSA-N
XLogP0.96
TPSA164.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 174037173
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CID 174036964
CID 174037160
CID 174037160
4-[3-(5-butyl-1,2,4-oxadiazol-3-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 175957194
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-fluoroethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 170318085
N-[5-(ethylaminocarbamoyl)-4-(2-methoxy-3-pyrimidin-2-ylanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 171532642
CID 174036876
CID 174036876
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175742141
N-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide;methane
CID 161137415
CID 174037066
CID 174037066
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157020994
6-(cyclopropanecarbonylamino)-4-[3-[5-[(cyclopropylsulfonylamino)methyl]-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 166584855

Frequently Asked Questions

What is the IUPAC name of CID 174036867?
The IUPAC name of CID 174036867 (CID 174036867) is not available.
What is the SMILES notation for CID 174036867?
The canonical SMILES for CID 174036867 is [B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2noc(CN3CCN(C(=O)OC)CC3)n2)c1OC.
What is the InChIKey of CID 174036867?
The InChIKey is ZRNIDQANQIFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29B3N8O6/c1-42-22-16(23-34-21(44-36-23)14-37-8-10-38(11-9-37)26(41)43-2)4-3-5-18(22)32-19-12-20(33-24(39)15-6-7-15)31-13-17(19)25(40)35-27(28,29)30/h3-5,12-13,15H,6-11,14H2,1-2H3,(H,35,40)(H2,31,32,33,39).
What are the key properties of CID 174036867?
CID 174036867 has a molecular weight of 594.02 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036867 is sourced from PubChem (CID 174036867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).