CID 177201014

C32H31BClF5N4O — CID 177201014

IUPAC—
SMILESC=Cc1cc(F)cc(C(F)(F)F)c1.[B]C(O)(CCC)N1C(=C)N(C)c2c1cc(NC)c1c2C(=C)NC1c1cc(F)ccc1Cl
InChIInChI=1S/C23H25BClFN4O.C9H6F4/c1-6-9-23(24,31)30-13(3)29(5)22-18(30)11-17(27-4)20-19(22)12(2)28-21(20)15-10-14(26)7-8-16(15)25;1-2-6-3-7(9(11,12)13)5-8(10)4-6/h7-8,10-11,21,27-28,31H,2-3,6,9H2,1,4-5H3;2-5H,1H2
InChIKeyWKOGOJRZWDXUPA-UHFFFAOYSA-N
MW628.88 g/mol
LogP8.01
Rot. Bonds6

About CID 177201014

CID 177201014 (PubChem CID 177201014) has the molecular formula C32H31BClF5N4O and a molecular weight of 628.88 g/mol.

Molecular Properties

Compound NameCID 177201014
PubChem CID177201014
Molecular FormulaC32H31BClF5N4O
Molecular Weight628.88 g/mol
Exact Mass628.22
IUPAC Name—
SMILESC=Cc1cc(F)cc(C(F)(F)F)c1.[B]C(O)(CCC)N1C(=C)N(C)c2c1cc(NC)c1c2C(=C)NC1c1cc(F)ccc1Cl
InChIInChI=1S/C23H25BClFN4O.C9H6F4/c1-6-9-23(24,31)30-13(3)29(5)22-18(30)11-17(27-4)20-19(22)12(2)28-21(20)15-10-14(26)7-8-16(15)25;1-2-6-3-7(9(11,12)13)5-8(10)4-6/h7-8,10-11,21,27-28,31H,2-3,6,9H2,1,4-5H3;2-5H,1H2
InChIKeyWKOGOJRZWDXUPA-UHFFFAOYSA-N
XLogP8.01
TPSA50.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 177201014?
The IUPAC name of CID 177201014 (CID 177201014) is not available.
What is the SMILES notation for CID 177201014?
The canonical SMILES for CID 177201014 is C=Cc1cc(F)cc(C(F)(F)F)c1.[B]C(O)(CCC)N1C(=C)N(C)c2c1cc(NC)c1c2C(=C)NC1c1cc(F)ccc1Cl.
What is the InChIKey of CID 177201014?
The InChIKey is WKOGOJRZWDXUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BClFN4O.C9H6F4/c1-6-9-23(24,31)30-13(3)29(5)22-18(30)11-17(27-4)20-19(22)12(2)28-21(20)15-10-14(26)7-8-16(15)25;1-2-6-3-7(9(11,12)13)5-8(10)4-6/h7-8,10-11,21,27-28,31H,2-3,6,9H2,1,4-5H3;2-5H,1H2.
What are the key properties of CID 177201014?
CID 177201014 has a molecular weight of 628.88 g/mol, XLogP of 8.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201014 is sourced from PubChem (CID 177201014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).