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

C22H21F2N5O2 — CID 71295302

IUPAC5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21F2N5O2/c23-21(24)14-29-13-18(12-27-29)28-22-10-16(3-6-26-22)15-1-2-20(17(9-15)11-25)31-19-4-7-30-8-5-19/h1-3,6,9-10,12-13,19,21H,4-5,7-8,14H2,(H,26,28)
InChIKeyRZQANRRMBKDLGQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.38
Rot. Bonds7

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

5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295302) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295302
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H21F2N5O2/c23-21(24)14-29-13-18(12-27-29)28-22-10-16(3-6-26-22)15-1-2-20(17(9-15)11-25)31-19-4-7-30-8-5-19/h1-3,6,9-10,12-13,19,21H,4-5,7-8,14H2,(H,26,28)
InChIKeyRZQANRRMBKDLGQ-UHFFFAOYSA-N
XLogP4.38
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-ethyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740608
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
CID 126740618
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 126740626
US10040781, Example 361
CID 118979226
US9765058, Example 2-2-8
CID 86580570
2-(Oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrazin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71294939
2-(Oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
CID 71295026
5-[2-[[1-[(2-Cyanocyclopropyl)methyl]pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295047
2-(Oxan-4-yloxy)-5-[2-[[1-(2-piperidin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzonitrile
CID 71295070
5-[2-[[1-(2-Morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295079
5-[2-[(6-Morpholin-4-ylpyridazin-3-yl)amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295086
2-(Cyclopropylmethoxy)-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 71295090

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile (CID 71295302) is 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RZQANRRMBKDLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-21(24)14-29-13-18(12-27-29)28-22-10-16(3-6-26-22)15-1-2-20(17(9-15)11-25)31-19-4-7-30-8-5-19/h1-3,6,9-10,12-13,19,21H,4-5,7-8,14H2,(H,26,28).
What are the key properties of 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 425.44 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).