CID 177369055

C27H26B3F5N8O — CID 177369055

IUPAC—
SMILESC1CC1.FC(F)F.[B]C([B])([B])n1nc(-c2cccc3c(N4CCN(C(=O)C(C)(C#N)C(F)F)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C23H19B3F2N8O.C3H6.CHF3/c1-13-10-34(6-7-35(13)21(37)22(2,11-30)20(27)28)19-16-5-3-4-15(18(16)31-12-32-19)17-8-14(9-29)36(33-17)23(24,25)26;1-2-3-1;2-1(3)4/h3-5,8,12-13,20H,6-7,10H2,1-2H3;1-3H2;1H
InChIKeyMTVJOMXOJKJFHA-UHFFFAOYSA-N
MW605.99 g/mol
LogP3.62
Rot. Bonds5

About CID 177369055

CID 177369055 (PubChem CID 177369055) has the molecular formula C27H26B3F5N8O and a molecular weight of 605.99 g/mol.

Molecular Properties

Compound NameCID 177369055
PubChem CID177369055
Molecular FormulaC27H26B3F5N8O
Molecular Weight605.99 g/mol
Exact Mass606.24
IUPAC Name—
SMILESC1CC1.FC(F)F.[B]C([B])([B])n1nc(-c2cccc3c(N4CCN(C(=O)C(C)(C#N)C(F)F)C(C)C4)ncnc23)cc1C#N
InChIInChI=1S/C23H19B3F2N8O.C3H6.CHF3/c1-13-10-34(6-7-35(13)21(37)22(2,11-30)20(27)28)19-16-5-3-4-15(18(16)31-12-32-19)17-8-14(9-29)36(33-17)23(24,25)26;1-2-3-1;2-1(3)4/h3-5,8,12-13,20H,6-7,10H2,1-2H3;1-3H2;1H
InChIKeyMTVJOMXOJKJFHA-UHFFFAOYSA-N
XLogP3.62
TPSA114.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.99
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 177369055?
The IUPAC name of CID 177369055 (CID 177369055) is not available.
What is the SMILES notation for CID 177369055?
The canonical SMILES for CID 177369055 is C1CC1.FC(F)F.[B]C([B])([B])n1nc(-c2cccc3c(N4CCN(C(=O)C(C)(C#N)C(F)F)C(C)C4)ncnc23)cc1C#N.
What is the InChIKey of CID 177369055?
The InChIKey is MTVJOMXOJKJFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19B3F2N8O.C3H6.CHF3/c1-13-10-34(6-7-35(13)21(37)22(2,11-30)20(27)28)19-16-5-3-4-15(18(16)31-12-32-19)17-8-14(9-29)36(33-17)23(24,25)26;1-2-3-1;2-1(3)4/h3-5,8,12-13,20H,6-7,10H2,1-2H3;1-3H2;1H.
What are the key properties of CID 177369055?
CID 177369055 has a molecular weight of 605.99 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177369055 is sourced from PubChem (CID 177369055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).