CID 88931127

C21H18Cl2F3N3O — CID 88931127

IUPAC—
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)CNC21CC(CF)(CF)C1
InChIInChI=1S/C21H18Cl2F3N3O/c22-14-3-1-2-11(16(14)26)13-6-27-20(7-19(8-20,9-24)10-25)21(13)12-4-5-15(23)28-17(12)29-18(21)30/h1-5,13,27H,6-10H2,(H,28,29,30)/t13-,21-/m1/s1
InChIKeyFTJUXGIDDSTZOP-LRTDBIEQSA-N
MW456.30 g/mol
LogP4.56
Rot. Bonds3

About CID 88931127

CID 88931127 (PubChem CID 88931127) has the molecular formula C21H18Cl2F3N3O and a molecular weight of 456.30 g/mol.

Molecular Properties

Compound NameCID 88931127
PubChem CID88931127
Molecular FormulaC21H18Cl2F3N3O
Molecular Weight456.30 g/mol
Exact Mass455.08
IUPAC Name—
SMILESO=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)CNC21CC(CF)(CF)C1
InChIInChI=1S/C21H18Cl2F3N3O/c22-14-3-1-2-11(16(14)26)13-6-27-20(7-19(8-20,9-24)10-25)21(13)12-4-5-15(23)28-17(12)29-18(21)30/h1-5,13,27H,6-10H2,(H,28,29,30)/t13-,21-/m1/s1
InChIKeyFTJUXGIDDSTZOP-LRTDBIEQSA-N
XLogP4.56
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 157386893
CID 157386893
CID 159561133
CID 159561133
(2R,3R,3aS,6aR)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 118641562
CID 88931286
CID 88931286
(2S,3R,3aS,6aS)-6'-chloro-3-(3-chloro-2-fluorophenyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[b]pyrrole-2,3'-1H-pyrrolo[2,3-b]pyridine]-2',4-dione
CID 161472624
CID 159757436
CID 159757436
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 130376385
CID 89051482
CID 89051482
CID 134289571
CID 134289571
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118439512
(3'R)-6-chloro-1'-(cyclopropylmethyl)-3'-(3-ethenyl-2-fluorophenyl)spiro[1H-pyrrolo[2,3-b]pyridine-3,2'-pyrrolidine]-2-one
CID 118447659
CID 157386895
CID 157386895

Frequently Asked Questions

What is the IUPAC name of CID 88931127?
The IUPAC name of CID 88931127 (CID 88931127) is not available.
What is the SMILES notation for CID 88931127?
The canonical SMILES for CID 88931127 is O=C1Nc2nc(Cl)ccc2[C@@]12[C@@H](c1cccc(Cl)c1F)CNC21CC(CF)(CF)C1.
What is the InChIKey of CID 88931127?
The InChIKey is FTJUXGIDDSTZOP-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O/c22-14-3-1-2-11(16(14)26)13-6-27-20(7-19(8-20,9-24)10-25)21(13)12-4-5-15(23)28-17(12)29-18(21)30/h1-5,13,27H,6-10H2,(H,28,29,30)/t13-,21-/m1/s1.
What are the key properties of CID 88931127?
CID 88931127 has a molecular weight of 456.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931127 is sourced from PubChem (CID 88931127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).