3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline

C18H16F2N6 — CID 134327809

IUPAC3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline
SMILESCN(C)c1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIInChI=1S/C18H16F2N6/c1-25(2)11-4-13(19)17(14(20)5-11)15-6-12-16(8-21-15)23-24-18(12)10-7-22-26(3)9-10/h4-9H,1-3H3,(H,23,24)
InChIKeyCLYQBSRBKGGFIO-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.37
Rot. Bonds3

About 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline

3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline (PubChem CID 134327809) has the molecular formula C18H16F2N6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline
PubChem CID134327809
Molecular FormulaC18H16F2N6
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline
SMILESCN(C)c1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIInChI=1S/C18H16F2N6/c1-25(2)11-4-13(19)17(14(20)5-11)15-6-12-16(8-21-15)23-24-18(12)10-7-22-26(3)9-10/h4-9H,1-3H3,(H,23,24)
InChIKeyCLYQBSRBKGGFIO-UHFFFAOYSA-N
XLogP3.37
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline?
The IUPAC name of 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline (CID 134327809) is 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline.
What is the SMILES notation for 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline?
The canonical SMILES for 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline is CN(C)c1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1.
What is the InChIKey of 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline?
The InChIKey is CLYQBSRBKGGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6/c1-25(2)11-4-13(19)17(14(20)5-11)15-6-12-16(8-21-15)23-24-18(12)10-7-22-26(3)9-10/h4-9H,1-3H3,(H,23,24).
What are the key properties of 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline?
3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline has a molecular weight of 354.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]aniline is sourced from PubChem (CID 134327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).