CID 58197069

C18H20BrF2N3O2 — CID 58197069

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1
InChIInChI=1S/C18H20BrF2N3O2/c1-24-14(25)18(23-16(24)22)13-8-11(19)3-2-10(13)9-17(18)6-4-12(5-7-17)26-15(20)21/h2-3,8,12,15H,4-7,9H2,1H3,(H2,22,23)
InChIKeyQEGPGHLXKCIQTF-UHFFFAOYSA-N
MW428.28 g/mol
LogP3.16
Rot. Bonds2

About CID 58197069

CID 58197069 (PubChem CID 58197069) has the molecular formula C18H20BrF2N3O2 and a molecular weight of 428.28 g/mol.

Molecular Properties

Compound NameCID 58197069
PubChem CID58197069
Molecular FormulaC18H20BrF2N3O2
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1
InChIInChI=1S/C18H20BrF2N3O2/c1-24-14(25)18(23-16(24)22)13-8-11(19)3-2-10(13)9-17(18)6-4-12(5-7-17)26-15(20)21/h2-3,8,12,15H,4-7,9H2,1H3,(H2,22,23)
InChIKeyQEGPGHLXKCIQTF-UHFFFAOYSA-N
XLogP3.16
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58197069?
The IUPAC name of CID 58197069 (CID 58197069) is not available.
What is the SMILES notation for CID 58197069?
The canonical SMILES for CID 58197069 is CN1C(=O)C2(N=C1N)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1.
What is the InChIKey of CID 58197069?
The InChIKey is QEGPGHLXKCIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O2/c1-24-14(25)18(23-16(24)22)13-8-11(19)3-2-10(13)9-17(18)6-4-12(5-7-17)26-15(20)21/h2-3,8,12,15H,4-7,9H2,1H3,(H2,22,23).
What are the key properties of CID 58197069?
CID 58197069 has a molecular weight of 428.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197069 is sourced from PubChem (CID 58197069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).