CID 142341467

C28H28F2IN6O- — CID 142341467

IUPAC—
SMILESCc1cc(-c2cncc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nn1C[C@@H](C)O
InChIInChI=1S/C28H28F2IN6O/c1-15-8-21(36-37(15)13-16(2)38)23-11-32-12-24(33-23)28-14-31-10-18(27(28,3)4)17-9-22(34-35-26(17)28)25-19(29)6-5-7-20(25)30/h5-9,11-12,16,18,38H,10,13-14H2,1-4H3/q-1/t16-,18+,28+/m1/s1
InChIKeyWHEDTJQIIYYTFJ-AUPSIVQCSA-N
MW629.47 g/mol
LogP1.28
Rot. Bonds5

About CID 142341467

CID 142341467 (PubChem CID 142341467) has the molecular formula C28H28F2IN6O- and a molecular weight of 629.47 g/mol.

Molecular Properties

Compound NameCID 142341467
PubChem CID142341467
Molecular FormulaC28H28F2IN6O-
Molecular Weight629.47 g/mol
Exact Mass629.13
IUPAC Name—
SMILESCc1cc(-c2cncc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nn1C[C@@H](C)O
InChIInChI=1S/C28H28F2IN6O/c1-15-8-21(36-37(15)13-16(2)38)23-11-32-12-24(33-23)28-14-31-10-18(27(28,3)4)17-9-22(34-35-26(17)28)25-19(29)6-5-7-20(25)30/h5-9,11-12,16,18,38H,10,13-14H2,1-4H3/q-1/t16-,18+,28+/m1/s1
InChIKeyWHEDTJQIIYYTFJ-AUPSIVQCSA-N
XLogP1.28
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-1-yl]propan-2-ol
CID 135287888
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 161273749
CID 163590190
CID 163590190
2-[5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 135287697
(2R)-1-[3-[6-[1-[6-(2,6-difluorophenyl)-4-propan-2-ylpyridazin-3-yl]ethyl]pyrazin-2-yl]-5-methylpyrazol-1-yl]propan-2-ol
CID 139440013
[1-[6-[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-3-yl]methanol
CID 135287320
(1R)-1-[2-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-fluoropropan-1-ol
CID 159278936
(1S,8R)-1-(6-bromopyrazin-2-yl)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295986
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(2H-pyrrol-3-yl)pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160835431
1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol
CID 135287408
5-tert-butyl-3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1,2-oxazole
CID 158017226
(2S)-3-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propane-1,2-diol
CID 139432133

Frequently Asked Questions

What is the IUPAC name of CID 142341467?
The IUPAC name of CID 142341467 (CID 142341467) is not available.
What is the SMILES notation for CID 142341467?
The canonical SMILES for CID 142341467 is Cc1cc(-c2cncc([C@@]34C[I-]C[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nn1C[C@@H](C)O.
What is the InChIKey of CID 142341467?
The InChIKey is WHEDTJQIIYYTFJ-AUPSIVQCSA-N. The full InChI is InChI=1S/C28H28F2IN6O/c1-15-8-21(36-37(15)13-16(2)38)23-11-32-12-24(33-23)28-14-31-10-18(27(28,3)4)17-9-22(34-35-26(17)28)25-19(29)6-5-7-20(25)30/h5-9,11-12,16,18,38H,10,13-14H2,1-4H3/q-1/t16-,18+,28+/m1/s1.
What are the key properties of CID 142341467?
CID 142341467 has a molecular weight of 629.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142341467 is sourced from PubChem (CID 142341467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).