N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine

C22H17F2N5O — CID 88855024

IUPACN-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
SMILES[C-]#[N+]c1cnc2c(c1)c(NCc1ccc(F)c(F)c1)nn2Cc1ccc(OC)cc1
InChIInChI=1S/C22H17F2N5O/c1-25-16-10-18-21(26-11-15-5-8-19(23)20(24)9-15)28-29(22(18)27-12-16)13-14-3-6-17(30-2)7-4-14/h3-10,12H,11,13H2,2H3,(H,26,28)
InChIKeyZVQNJGMAZYHWHG-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.93
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine

N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine (PubChem CID 88855024) has the molecular formula C22H17F2N5O and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
PubChem CID88855024
Molecular FormulaC22H17F2N5O
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
SMILES[C-]#[N+]c1cnc2c(c1)c(NCc1ccc(F)c(F)c1)nn2Cc1ccc(OC)cc1
InChIInChI=1S/C22H17F2N5O/c1-25-16-10-18-21(26-11-15-5-8-19(23)20(24)9-15)28-29(22(18)27-12-16)13-14-3-6-17(30-2)7-4-14/h3-10,12H,11,13H2,2H3,(H,26,28)
InChIKeyZVQNJGMAZYHWHG-UHFFFAOYSA-N
XLogP4.93
TPSA56.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine (CID 88855024) is N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine is [C-]#[N+]c1cnc2c(c1)c(NCc1ccc(F)c(F)c1)nn2Cc1ccc(OC)cc1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine?
The InChIKey is ZVQNJGMAZYHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O/c1-25-16-10-18-21(26-11-15-5-8-19(23)20(24)9-15)28-29(22(18)27-12-16)13-14-3-6-17(30-2)7-4-14/h3-10,12H,11,13H2,2H3,(H,26,28).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine?
N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine has a molecular weight of 405.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine is sourced from PubChem (CID 88855024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).