5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C25H24N6O2 — CID 71295047

IUPAC5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CC4C#N)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O2/c26-12-19-10-21(19)15-31-16-22(14-29-31)30-25-11-18(3-6-28-25)17-1-2-24(20(9-17)13-27)33-23-4-7-32-8-5-23/h1-3,6,9,11,14,16,19,21,23H,4-5,7-8,10,15H2,(H,28,30)
InChIKeyNDSBUHYDEKJESH-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.28
Rot. Bonds7

About 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295047) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295047
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CC4C#N)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O2/c26-12-19-10-21(19)15-31-16-22(14-29-31)30-25-11-18(3-6-28-25)17-1-2-24(20(9-17)13-27)33-23-4-7-32-8-5-23/h1-3,6,9,11,14,16,19,21,23H,4-5,7-8,10,15H2,(H,28,30)
InChIKeyNDSBUHYDEKJESH-UHFFFAOYSA-N
XLogP4.28
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71295047) is 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC4CC4C#N)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NDSBUHYDEKJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-12-19-10-21(19)15-31-16-22(14-29-31)30-25-11-18(3-6-28-25)17-1-2-24(20(9-17)13-27)33-23-4-7-32-8-5-23/h1-3,6,9,11,14,16,19,21,23H,4-5,7-8,10,15H2,(H,28,30).
What are the key properties of 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 440.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[(2-cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).