CID 58197396

C26H29F3N4O2 — CID 58197396

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32)
InChIKeyKVZQZJUKUARQSZ-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.66
Rot. Bonds3

About CID 58197396

CID 58197396 (PubChem CID 58197396) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol.

Molecular Properties

Compound NameCID 58197396
PubChem CID58197396
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1C21N=C(N)N(C(C)C)C1=O
InChIInChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32)
InChIKeyKVZQZJUKUARQSZ-UHFFFAOYSA-N
XLogP4.66
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 58197396?
The IUPAC name of CID 58197396 (CID 58197396) is not available.
What is the SMILES notation for CID 58197396?
The canonical SMILES for CID 58197396 is COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1C21N=C(N)N(C(C)C)C1=O.
What is the InChIKey of CID 58197396?
The InChIKey is KVZQZJUKUARQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-15(2)33-22(34)25(32-23(33)30)21-11-16(18-10-19(14-31-13-18)26(27,28)29)4-5-17(21)12-24(25)8-6-20(35-3)7-9-24/h4-5,10-11,13-15,20H,6-9,12H2,1-3H3,(H2,30,32).
What are the key properties of CID 58197396?
CID 58197396 has a molecular weight of 486.54 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197396 is sourced from PubChem (CID 58197396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).