5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one

C27H25F3N6O2 — CID 138715354

IUPAC5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one
SMILESCNc1cc2c(cn1)c(-c1ccc3c(c1)CNC3=O)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C27H25F3N6O2/c1-31-23-12-21-20(14-33-23)24(15-4-9-19-16(11-15)13-34-26(19)37)35-36(21)17-5-7-18(8-6-17)38-22-3-2-10-32-25(22)27(28,29)30/h2-4,9-12,14,17-18H,5-8,13H2,1H3,(H,31,33)(H,34,37)
InChIKeyAVPFMXXWCNNJAT-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.36
Rot. Bonds5

About 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one

5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 138715354) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID138715354
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one
SMILESCNc1cc2c(cn1)c(-c1ccc3c(c1)CNC3=O)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C27H25F3N6O2/c1-31-23-12-21-20(14-33-23)24(15-4-9-19-16(11-15)13-34-26(19)37)35-36(21)17-5-7-18(8-6-17)38-22-3-2-10-32-25(22)27(28,29)30/h2-4,9-12,14,17-18H,5-8,13H2,1H3,(H,31,33)(H,34,37)
InChIKeyAVPFMXXWCNNJAT-UHFFFAOYSA-N
XLogP5.36
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one (CID 138715354) is 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one is CNc1cc2c(cn1)c(-c1ccc3c(c1)CNC3=O)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1.
What is the InChIKey of 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is AVPFMXXWCNNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-31-23-12-21-20(14-33-23)24(15-4-9-19-16(11-15)13-34-26(19)37)35-36(21)17-5-7-18(8-6-17)38-22-3-2-10-32-25(22)27(28,29)30/h2-4,9-12,14,17-18H,5-8,13H2,1H3,(H,31,33)(H,34,37).
What are the key properties of 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one?
5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 522.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 138715354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).