CID 174037066

C21H20B3N7O5 — CID 174037066

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CCO)no2)c1OC
InChIInChI=1S/C21H20B3N7O5/c1-35-17-11(20-27-14(7-8-32)31-36-20)3-2-4-12(17)25-13-9-15(26-18(33)10-5-6-10)29-30-16(13)19(34)28-21(22,23)24/h2-4,9-10,32H,5-8H2,1H3,(H,28,34)(H2,25,26,29,33)
InChIKeyBTEAOTXAYCMGAR-UHFFFAOYSA-N
MW482.87 g/mol
LogP0.01
Rot. Bonds10

About CID 174037066

CID 174037066 (PubChem CID 174037066) has the molecular formula C21H20B3N7O5 and a molecular weight of 482.87 g/mol.

Molecular Properties

Compound NameCID 174037066
PubChem CID174037066
Molecular FormulaC21H20B3N7O5
Molecular Weight482.87 g/mol
Exact Mass483.18
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CCO)no2)c1OC
InChIInChI=1S/C21H20B3N7O5/c1-35-17-11(20-27-14(7-8-32)31-36-20)3-2-4-12(17)25-13-9-15(26-18(33)10-5-6-10)29-30-16(13)19(34)28-21(22,23)24/h2-4,9-10,32H,5-8H2,1H3,(H,28,34)(H2,25,26,29,33)
InChIKeyBTEAOTXAYCMGAR-UHFFFAOYSA-N
XLogP0.01
TPSA164.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.87
LogP ≤ 50.01
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 174037185
CID 174037185
CID 174036964
CID 174036964
CID 174036876
CID 174036876
CID 174037062
CID 174037062
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174037160
CID 174037160
CID 174037068
CID 174037068
CID 174037207
CID 174037207
6-(cyclopropanecarbonylamino)-4-[3-[3-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585086
4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584945
CID 174036918
CID 174036918
CID 174037303
CID 174037303

Frequently Asked Questions

What is the IUPAC name of CID 174037066?
The IUPAC name of CID 174037066 (CID 174037066) is not available.
What is the SMILES notation for CID 174037066?
The canonical SMILES for CID 174037066 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CCO)no2)c1OC.
What is the InChIKey of CID 174037066?
The InChIKey is BTEAOTXAYCMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20B3N7O5/c1-35-17-11(20-27-14(7-8-32)31-36-20)3-2-4-12(17)25-13-9-15(26-18(33)10-5-6-10)29-30-16(13)19(34)28-21(22,23)24/h2-4,9-10,32H,5-8H2,1H3,(H,28,34)(H2,25,26,29,33).
What are the key properties of CID 174037066?
CID 174037066 has a molecular weight of 482.87 g/mol, XLogP of 0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037066 is sourced from PubChem (CID 174037066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).