5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

C24H27N5O2 — CID 71295646

IUPAC5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n[nH]1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)21-14-23(29-28-21)27-22-13-17(6-9-26-22)16-4-5-20(18(12-16)15-25)31-19-7-10-30-11-8-19/h4-6,9,12-14,19H,7-8,10-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyNOCFKKXWSSCWRO-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.94
Rot. Bonds5

About 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295646) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295646
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n[nH]1
InChIInChI=1S/C24H27N5O2/c1-24(2,3)21-14-23(29-28-21)27-22-13-17(6-9-26-22)16-4-5-20(18(12-16)15-25)31-19-7-10-30-11-8-19/h4-6,9,12-14,19H,7-8,10-11H2,1-3H3,(H2,26,27,28,29)
InChIKeyNOCFKKXWSSCWRO-UHFFFAOYSA-N
XLogP4.94
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71295646) is 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)c1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)n[nH]1.
What is the InChIKey of 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is NOCFKKXWSSCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24(2,3)21-14-23(29-28-21)27-22-13-17(6-9-26-22)16-4-5-20(18(12-16)15-25)31-19-7-10-30-11-8-19/h4-6,9,12-14,19H,7-8,10-11H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 417.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).