2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile

C24H22F2N6 — CID 71599334

IUPAC2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile
SMILESCN(C)CCn1nc(-c2ccccc2)c2c(C(F)F)cc(-c3ccc(N)c(C#N)c3)nc21
InChIInChI=1S/C24H22F2N6/c1-31(2)10-11-32-24-21(22(30-32)15-6-4-3-5-7-15)18(23(25)26)13-20(29-24)16-8-9-19(28)17(12-16)14-27/h3-9,12-13,23H,10-11,28H2,1-2H3
InChIKeyKLDVAJKKZWYYRY-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.72
Rot. Bonds6

About 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile

2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile (PubChem CID 71599334) has the molecular formula C24H22F2N6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile
PubChem CID71599334
Molecular FormulaC24H22F2N6
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile
SMILESCN(C)CCn1nc(-c2ccccc2)c2c(C(F)F)cc(-c3ccc(N)c(C#N)c3)nc21
InChIInChI=1S/C24H22F2N6/c1-31(2)10-11-32-24-21(22(30-32)15-6-4-3-5-7-15)18(23(25)26)13-20(29-24)16-8-9-19(28)17(12-16)14-27/h3-9,12-13,23H,10-11,28H2,1-2H3
InChIKeyKLDVAJKKZWYYRY-UHFFFAOYSA-N
XLogP4.72
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 6539954
CID 6539954
CID 25011745
CID 25011745
CID 44264943
CID 44264943
CID 25263433
CID 25263433
CID 666394
CID 666394
CID 721032
CID 721032
CID 2019844
CID 2019844
CID 3011474
CID 3011474
CID 4092759
CID 4092759
CID 11509753
CID 11509753
CID 16048823
CID 16048823
CID 16048825
CID 16048825

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile (CID 71599334) is 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile is CN(C)CCn1nc(-c2ccccc2)c2c(C(F)F)cc(-c3ccc(N)c(C#N)c3)nc21.
What is the InChIKey of 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile?
The InChIKey is KLDVAJKKZWYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6/c1-31(2)10-11-32-24-21(22(30-32)15-6-4-3-5-7-15)18(23(25)26)13-20(29-24)16-8-9-19(28)17(12-16)14-27/h3-9,12-13,23H,10-11,28H2,1-2H3.
What are the key properties of 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile?
2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile has a molecular weight of 432.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethyl)-1-[2-(dimethylamino)ethyl]-3-phenylpyrazolo[5,4-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 71599334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).