3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide

C27H21F2N9O — CID 52931891

IUPAC3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1
InChIInChI=1S/C27H21F2N9O/c1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37)
InChIKeyAUCYJQPKWGVYQB-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.03
Rot. Bonds7

About 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide

3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide (PubChem CID 52931891) has the molecular formula C27H21F2N9O and a molecular weight of 525.52 g/mol. Its IUPAC name is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide
PubChem CID52931891
Molecular FormulaC27H21F2N9O
Molecular Weight525.52 g/mol
Exact Mass525.18
IUPAC Name3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1
InChIInChI=1S/C27H21F2N9O/c1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37)
InChIKeyAUCYJQPKWGVYQB-UHFFFAOYSA-N
XLogP4.03
TPSA149.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide (CID 52931891) is 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide is CN(Cc1ccc(F)c(F)c1)C(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(N)c3c2)cc1.
What is the InChIKey of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is AUCYJQPKWGVYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9O/c1-38(14-16-4-7-21(28)22(29)8-16)27(39)23-26(34-13-19(10-30)35-23)32-11-15-2-5-17(6-3-15)18-9-20-24(31)36-37-25(20)33-12-18/h2-9,12-13H,11,14H2,1H3,(H,32,34)(H3,31,33,36,37).
What are the key properties of 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide?
3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 525.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-6-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 52931891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).