6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one

C28H23F2N7O — CID 172601839

IUPAC6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one
SMILESO=C1c2cc(F)ccc2CN1C1CCCC(n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C28H23F2N7O/c29-17-9-8-16-14-36(28(38)21(16)10-17)18-4-3-5-19(11-18)37-25-12-23(26-32-15-33-35-26)31-13-24(25)34-27(37)20-6-1-2-7-22(20)30/h1-2,6-10,12-13,15,18-19H,3-5,11,14H2,(H,32,33,35)
InChIKeyXTOGSWBIQGOJBF-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.30
Rot. Bonds4

About 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one

6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one (PubChem CID 172601839) has the molecular formula C28H23F2N7O and a molecular weight of 511.54 g/mol. Its IUPAC name is 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one
PubChem CID172601839
Molecular FormulaC28H23F2N7O
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Name6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one
SMILESO=C1c2cc(F)ccc2CN1C1CCCC(n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1
InChIInChI=1S/C28H23F2N7O/c29-17-9-8-16-14-36(28(38)21(16)10-17)18-4-3-5-19(11-18)37-25-12-23(26-32-15-33-35-26)31-13-24(25)34-27(37)20-6-1-2-7-22(20)30/h1-2,6-10,12-13,15,18-19H,3-5,11,14H2,(H,32,33,35)
InChIKeyXTOGSWBIQGOJBF-UHFFFAOYSA-N
XLogP5.30
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one (CID 172601839) is 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one is O=C1c2cc(F)ccc2CN1C1CCCC(n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1.
What is the InChIKey of 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one?
The InChIKey is XTOGSWBIQGOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O/c29-17-9-8-16-14-36(28(38)21(16)10-17)18-4-3-5-19(11-18)37-25-12-23(26-32-15-33-35-26)31-13-24(25)34-27(37)20-6-1-2-7-22(20)30/h1-2,6-10,12-13,15,18-19H,3-5,11,14H2,(H,32,33,35).
What are the key properties of 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one?
6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one has a molecular weight of 511.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 172601839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).