N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

C28H23F2N5O2 — CID 46382665

IUPACN-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)Nc3ccc(F)c(F)c3)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H23F2N5O2/c1-17-25-26(31-15-18-8-11-21(37-2)12-9-18)22(28(36)33-19-10-13-23(29)24(30)14-19)16-32-27(25)35(34-17)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyBNPMUXMNDLXXBS-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.88
Rot. Bonds7

About N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 46382665) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID46382665
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC NameN-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)Nc3ccc(F)c(F)c3)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H23F2N5O2/c1-17-25-26(31-15-18-8-11-21(37-2)12-9-18)22(28(36)33-19-10-13-23(29)24(30)14-19)16-32-27(25)35(34-17)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyBNPMUXMNDLXXBS-UHFFFAOYSA-N
XLogP5.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 46382665) is N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(CNc2c(C(=O)Nc3ccc(F)c(F)c3)cnc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is BNPMUXMNDLXXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-17-25-26(31-15-18-8-11-21(37-2)12-9-18)22(28(36)33-19-10-13-23(29)24(30)14-19)16-32-27(25)35(34-17)20-6-4-3-5-7-20/h3-14,16H,15H2,1-2H3,(H,31,32)(H,33,36).
What are the key properties of N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 46382665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).