CID 174037209

C27H29B3N8O4 — CID 174037209

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCCCC3)n(C)n2)c1OC
InChIInChI=1S/C27H29B3N8O4/c1-37-20(26(41)38-11-4-3-5-12-38)13-18(36-37)16-7-6-8-17(23(16)42-2)31-19-14-21(32-24(39)15-9-10-15)34-35-22(19)25(40)33-27(28,29)30/h6-8,13-15H,3-5,9-12H2,1-2H3,(H,33,40)(H2,31,32,34,39)
InChIKeyMBWAPFZYDAYHNB-UHFFFAOYSA-N
MW562.02 g/mol
LogP1.45
Rot. Bonds9

About CID 174037209

CID 174037209 (PubChem CID 174037209) has the molecular formula C27H29B3N8O4 and a molecular weight of 562.02 g/mol.

Molecular Properties

Compound NameCID 174037209
PubChem CID174037209
Molecular FormulaC27H29B3N8O4
Molecular Weight562.02 g/mol
Exact Mass562.26
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCCCC3)n(C)n2)c1OC
InChIInChI=1S/C27H29B3N8O4/c1-37-20(26(41)38-11-4-3-5-12-38)13-18(36-37)16-7-6-8-17(23(16)42-2)31-19-14-21(32-24(39)15-9-10-15)34-35-22(19)25(40)33-27(28,29)30/h6-8,13-15H,3-5,9-12H2,1-2H3,(H,33,40)(H2,31,32,34,39)
InChIKeyMBWAPFZYDAYHNB-UHFFFAOYSA-N
XLogP1.45
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 174037088
CID 174036894
CID 174036894
CID 174037330
CID 174037330
CID 174037192
CID 174037192
CID 174037190
CID 174037190
CID 174037006
CID 174037006
6-(cyclopropanecarbonylamino)-4-[3-(5-diethylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170719727
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480
N-[6-acetyl-5-[3-(5-diethylphosphanyl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazin-3-yl]cyclopropanecarboxamide
CID 166171165

Frequently Asked Questions

What is the IUPAC name of CID 174037209?
The IUPAC name of CID 174037209 (CID 174037209) is not available.
What is the SMILES notation for CID 174037209?
The canonical SMILES for CID 174037209 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)N3CCCCC3)n(C)n2)c1OC.
What is the InChIKey of CID 174037209?
The InChIKey is MBWAPFZYDAYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29B3N8O4/c1-37-20(26(41)38-11-4-3-5-12-38)13-18(36-37)16-7-6-8-17(23(16)42-2)31-19-14-21(32-24(39)15-9-10-15)34-35-22(19)25(40)33-27(28,29)30/h6-8,13-15H,3-5,9-12H2,1-2H3,(H,33,40)(H2,31,32,34,39).
What are the key properties of CID 174037209?
CID 174037209 has a molecular weight of 562.02 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037209 is sourced from PubChem (CID 174037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).