CID 177369116

C29H22B3ClFN9O — CID 177369116

IUPAC—
SMILES[B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)(C#N)C5CC5)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C29H22B3ClFN9O/c1-16-13-41(6-7-42(16)27(44)28(34,14-36)18-2-3-18)26-24-21(17-8-19(33)12-37-11-17)4-5-22(25(24)38-15-39-26)23-9-20(10-35)43(40-23)29(30,31)32/h4-5,8-9,11-12,15-16,18H,2-3,6-7,13H2,1H3
InChIKeyQDBCNMFTTHUSDL-UHFFFAOYSA-N
MW599.44 g/mol
LogP2.83
Rot. Bonds6

About CID 177369116

CID 177369116 (PubChem CID 177369116) has the molecular formula C29H22B3ClFN9O and a molecular weight of 599.44 g/mol.

Molecular Properties

Compound NameCID 177369116
PubChem CID177369116
Molecular FormulaC29H22B3ClFN9O
Molecular Weight599.44 g/mol
Exact Mass599.19
IUPAC Name—
SMILES[B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)(C#N)C5CC5)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C29H22B3ClFN9O/c1-16-13-41(6-7-42(16)27(44)28(34,14-36)18-2-3-18)26-24-21(17-8-19(33)12-37-11-17)4-5-22(25(24)38-15-39-26)23-9-20(10-35)43(40-23)29(30,31)32/h4-5,8-9,11-12,15-16,18H,2-3,6-7,13H2,1H3
InChIKeyQDBCNMFTTHUSDL-UHFFFAOYSA-N
XLogP2.83
TPSA127.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177369116?
The IUPAC name of CID 177369116 (CID 177369116) is not available.
What is the SMILES notation for CID 177369116?
The canonical SMILES for CID 177369116 is [B]C([B])([B])n1nc(-c2ccc(-c3cncc(Cl)c3)c3c(N4CCN(C(=O)C(F)(C#N)C5CC5)C(C)C4)ncnc23)cc1C#N.
What is the InChIKey of CID 177369116?
The InChIKey is QDBCNMFTTHUSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22B3ClFN9O/c1-16-13-41(6-7-42(16)27(44)28(34,14-36)18-2-3-18)26-24-21(17-8-19(33)12-37-11-17)4-5-22(25(24)38-15-39-26)23-9-20(10-35)43(40-23)29(30,31)32/h4-5,8-9,11-12,15-16,18H,2-3,6-7,13H2,1H3.
What are the key properties of CID 177369116?
CID 177369116 has a molecular weight of 599.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177369116 is sourced from PubChem (CID 177369116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).