CID 174037160

C27H30B3N7O5 — CID 174037160

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3C[C@@H](C)O[C@@H](C)C3)no2)c1OC
InChIInChI=1S/C27H30B3N7O5/c1-14-11-37(12-15(2)41-14)13-22-34-26(42-36-22)17-5-4-6-19(23(17)40-3)32-20-9-21(33-24(38)16-7-8-16)31-10-18(20)25(39)35-27(28,29)30/h4-6,9-10,14-16H,7-8,11-13H2,1-3H3,(H,35,39)(H2,31,32,33,38)/t14-,15+
InChIKeyUBLXKKMLEGWWMV-GASCZTMLSA-N
MW565.02 g/mol
LogP1.69
Rot. Bonds10

About CID 174037160

CID 174037160 (PubChem CID 174037160) has the molecular formula C27H30B3N7O5 and a molecular weight of 565.02 g/mol.

Molecular Properties

Compound NameCID 174037160
PubChem CID174037160
Molecular FormulaC27H30B3N7O5
Molecular Weight565.02 g/mol
Exact Mass565.26
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3C[C@@H](C)O[C@@H](C)C3)no2)c1OC
InChIInChI=1S/C27H30B3N7O5/c1-14-11-37(12-15(2)41-14)13-22-34-26(42-36-22)17-5-4-6-19(23(17)40-3)32-20-9-21(33-24(38)16-7-8-16)31-10-18(20)25(39)35-27(28,29)30/h4-6,9-10,14-16H,7-8,11-13H2,1-3H3,(H,35,39)(H2,31,32,33,38)/t14-,15+
InChIKeyUBLXKKMLEGWWMV-GASCZTMLSA-N
XLogP1.69
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.02
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 174036964
CID 174036964
CID 174037066
CID 174037066
CID 174036867
CID 174036867
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174036876
CID 174036876
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(phenylmethoxymethyl)-1,2,4-oxadiazol-5-yl]anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166584982
CID 174037185
CID 174037185
CID 174037068
CID 174037068
CID 174037173
CID 174037173
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-[1-(4-acetylpiperazin-1-yl)ethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 166585200
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

Frequently Asked Questions

What is the IUPAC name of CID 174037160?
The IUPAC name of CID 174037160 (CID 174037160) is not available.
What is the SMILES notation for CID 174037160?
The canonical SMILES for CID 174037160 is [B]C([B])([B])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3C[C@@H](C)O[C@@H](C)C3)no2)c1OC.
What is the InChIKey of CID 174037160?
The InChIKey is UBLXKKMLEGWWMV-GASCZTMLSA-N. The full InChI is InChI=1S/C27H30B3N7O5/c1-14-11-37(12-15(2)41-14)13-22-34-26(42-36-22)17-5-4-6-19(23(17)40-3)32-20-9-21(33-24(38)16-7-8-16)31-10-18(20)25(39)35-27(28,29)30/h4-6,9-10,14-16H,7-8,11-13H2,1-3H3,(H,35,39)(H2,31,32,33,38)/t14-,15+.
What are the key properties of CID 174037160?
CID 174037160 has a molecular weight of 565.02 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037160 is sourced from PubChem (CID 174037160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).