3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine

C28H23F5N4O — CID 139354856

IUPAC3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
SMILESCC1Cc2cnc(OCc3cc(-c4ccc(N5Cc6cn[nH]c6C5)cc4F)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H23F5N4O/c1-15-4-16-7-27(34-10-17(16)5-15)38-14-18-6-22(23(9-24(18)29)28(31,32)33)21-3-2-20(8-25(21)30)37-12-19-11-35-36-26(19)13-37/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,35,36)
InChIKeyRBLMQFFFEXQWAO-UHFFFAOYSA-N
MW526.51 g/mol
LogP6.60
Rot. Bonds5

About 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine

3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine (PubChem CID 139354856) has the molecular formula C28H23F5N4O and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine.

Molecular Properties

Compound Name3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
PubChem CID139354856
Molecular FormulaC28H23F5N4O
Molecular Weight526.51 g/mol
Exact Mass526.18
IUPAC Name3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
SMILESCC1Cc2cnc(OCc3cc(-c4ccc(N5Cc6cn[nH]c6C5)cc4F)c(C(F)(F)F)cc3F)cc2C1
InChIInChI=1S/C28H23F5N4O/c1-15-4-16-7-27(34-10-17(16)5-15)38-14-18-6-22(23(9-24(18)29)28(31,32)33)21-3-2-20(8-25(21)30)37-12-19-11-35-36-26(19)13-37/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,35,36)
InChIKeyRBLMQFFFEXQWAO-UHFFFAOYSA-N
XLogP6.60
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.51
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine?
The IUPAC name of 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine (CID 139354856) is 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine.
What is the SMILES notation for 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine?
The canonical SMILES for 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine is CC1Cc2cnc(OCc3cc(-c4ccc(N5Cc6cn[nH]c6C5)cc4F)c(C(F)(F)F)cc3F)cc2C1.
What is the InChIKey of 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine?
The InChIKey is RBLMQFFFEXQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N4O/c1-15-4-16-7-27(34-10-17(16)5-15)38-14-18-6-22(23(9-24(18)29)28(31,32)33)21-3-2-20(8-25(21)30)37-12-19-11-35-36-26(19)13-37/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,35,36).
What are the key properties of 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine?
3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine has a molecular weight of 526.51 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine is sourced from PubChem (CID 139354856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).