CID 155731852

C20H22F3IN5O2 — CID 155731852

IUPAC—
SMILESC[I]O.N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCCC4)ccc1F
InChIInChI=1S/C19H18F3N5O.CH4IO/c20-15-4-3-13(9-12(15)10-23)24-18(28)26-8-5-16-14(11-26)17-19(21,22)6-1-2-7-27(17)25-16;1-2-3/h3-4,9H,1-2,5-8,11H2,(H,24,28);3H,1H3
InChIKeyHEYYWGRAWALVDX-UHFFFAOYSA-N
MW548.33 g/mol
LogP4.25
Rot. Bonds1

About CID 155731852

CID 155731852 (PubChem CID 155731852) has the molecular formula C20H22F3IN5O2 and a molecular weight of 548.33 g/mol.

Molecular Properties

Compound NameCID 155731852
PubChem CID155731852
Molecular FormulaC20H22F3IN5O2
Molecular Weight548.33 g/mol
Exact Mass548.08
IUPAC Name—
SMILESC[I]O.N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCCC4)ccc1F
InChIInChI=1S/C19H18F3N5O.CH4IO/c20-15-4-3-13(9-12(15)10-23)24-18(28)26-8-5-16-14(11-26)17-19(21,22)6-1-2-7-27(17)25-16;1-2-3/h3-4,9H,1-2,5-8,11H2,(H,24,28);3H,1H3
InChIKeyHEYYWGRAWALVDX-UHFFFAOYSA-N
XLogP4.25
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501
(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(hydroxymethyl)-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352885
[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341485
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303
N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155358656
N-(3-cyano-4-fluorophenyl)-12-(2-hydroxypropyl)-13-methyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 154933239
N-(3-cyano-4-fluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434892
(11R)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-11-hydroxy-11-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828895
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-[(2,2,2-trifluoroethylamino)methyl]-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434870
(5R,12R)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 162716779

Frequently Asked Questions

What is the IUPAC name of CID 155731852?
The IUPAC name of CID 155731852 (CID 155731852) is not available.
What is the SMILES notation for CID 155731852?
The canonical SMILES for CID 155731852 is C[I]O.N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCCC4)ccc1F.
What is the InChIKey of CID 155731852?
The InChIKey is HEYYWGRAWALVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O.CH4IO/c20-15-4-3-13(9-12(15)10-23)24-18(28)26-8-5-16-14(11-26)17-19(21,22)6-1-2-7-27(17)25-16;1-2-3/h3-4,9H,1-2,5-8,11H2,(H,24,28);3H,1H3.
What are the key properties of CID 155731852?
CID 155731852 has a molecular weight of 548.33 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155731852 is sourced from PubChem (CID 155731852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).