CID 174037190

C26H30B3N9O5 — CID 174037190

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C26H30B3N9O5/c1-25(2,3)43-24(41)30-10-11-38-31-13-18(37-38)15-6-5-7-16(21(15)42-4)32-17-12-19(33-22(39)14-8-9-14)35-36-20(17)23(40)34-26(27,28)29/h5-7,12-14H,8-11H2,1-4H3,(H,30,41)(H,34,40)(H2,32,33,35,39)
InChIKeyGDPVECJKONBLTA-UHFFFAOYSA-N
MW581.02 g/mol
LogP1.21
Rot. Bonds11

About CID 174037190

CID 174037190 (PubChem CID 174037190) has the molecular formula C26H30B3N9O5 and a molecular weight of 581.02 g/mol.

Molecular Properties

Compound NameCID 174037190
PubChem CID174037190
Molecular FormulaC26H30B3N9O5
Molecular Weight581.02 g/mol
Exact Mass581.26
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)OC(C)(C)C)n2)c1OC
InChIInChI=1S/C26H30B3N9O5/c1-25(2,3)43-24(41)30-10-11-38-31-13-18(37-38)15-6-5-7-16(21(15)42-4)32-17-12-19(33-22(39)14-8-9-14)35-36-20(17)23(40)34-26(27,28)29/h5-7,12-14H,8-11H2,1-4H3,(H,30,41)(H,34,40)(H2,32,33,35,39)
InChIKeyGDPVECJKONBLTA-UHFFFAOYSA-N
XLogP1.21
TPSA174.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 174037330
CID 174037330
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(methanesulfonamido)ethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584870
CID 174037207
CID 174037207
CID 174036918
CID 174036918
6-(cyclopropanecarbonylamino)-4-[3-[2-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584963
CID 174037192
CID 174037192
CID 174037209
CID 174037209
6-(cyclopropanecarbonylamino)-4-[3-[1-[2-(3,3-dimethylbutanoylamino)ethyl]pyrazol-4-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584830
CID 174036974
CID 174036974
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[2-(trideuteriomethyl)triazol-4-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175822315
CID 174037040
CID 174037040
CID 174036894
CID 174036894

Frequently Asked Questions

What is the IUPAC name of CID 174037190?
The IUPAC name of CID 174037190 (CID 174037190) is not available.
What is the SMILES notation for CID 174037190?
The canonical SMILES for CID 174037190 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn(CCNC(=O)OC(C)(C)C)n2)c1OC.
What is the InChIKey of CID 174037190?
The InChIKey is GDPVECJKONBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30B3N9O5/c1-25(2,3)43-24(41)30-10-11-38-31-13-18(37-38)15-6-5-7-16(21(15)42-4)32-17-12-19(33-22(39)14-8-9-14)35-36-20(17)23(40)34-26(27,28)29/h5-7,12-14H,8-11H2,1-4H3,(H,30,41)(H,34,40)(H2,32,33,35,39).
What are the key properties of CID 174037190?
CID 174037190 has a molecular weight of 581.02 g/mol, XLogP of 1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037190 is sourced from PubChem (CID 174037190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).