3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile

C25H26FN7O — CID 138715201

IUPAC3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2F)CC1
InChIInChI=1S/C25H26FN7O/c1-3-28-23-11-21-20(14-29-23)25(17-13-30-32(2)15-17)31-33(21)18-7-9-19(10-8-18)34-22-6-4-5-16(12-27)24(22)26/h4-6,11,13-15,18-19H,3,7-10H2,1-2H3,(H,28,29)
InChIKeyUTBCYWLCKHBNRA-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.84
Rot. Bonds6

About 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile

3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile (PubChem CID 138715201) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile
PubChem CID138715201
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2F)CC1
InChIInChI=1S/C25H26FN7O/c1-3-28-23-11-21-20(14-29-23)25(17-13-30-32(2)15-17)31-33(21)18-7-9-19(10-8-18)34-22-6-4-5-16(12-27)24(22)26/h4-6,11,13-15,18-19H,3,7-10H2,1-2H3,(H,28,29)
InChIKeyUTBCYWLCKHBNRA-UHFFFAOYSA-N
XLogP4.84
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile?
The IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile (CID 138715201) is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile is CCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C#N)c2F)CC1.
What is the InChIKey of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile?
The InChIKey is UTBCYWLCKHBNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-3-28-23-11-21-20(14-29-23)25(17-13-30-32(2)15-17)31-33(21)18-7-9-19(10-8-18)34-22-6-4-5-16(12-27)24(22)26/h4-6,11,13-15,18-19H,3,7-10H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile?
3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile has a molecular weight of 459.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 138715201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).