2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C29H31F2N7O2 — CID 175820211

IUPAC2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC1CN(Cc2cc(F)c(-c3cc4c(-c5cc(N6CCN(C)CC6)ccc5C(N)=O)n[nH]c4cn3)c(F)c2)C1
InChIInChI=1S/C29H31F2N7O2/c1-36-5-7-38(8-6-36)18-3-4-20(29(32)39)21(11-18)28-22-12-25(33-13-26(22)34-35-28)27-23(30)9-17(10-24(27)31)14-37-15-19(16-37)40-2/h3-4,9-13,19H,5-8,14-16H2,1-2H3,(H2,32,39)(H,34,35)
InChIKeySLNNBBJQUJMUMG-UHFFFAOYSA-N
MW547.61 g/mol
LogP3.25
Rot. Bonds7

About 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 175820211) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID175820211
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC1CN(Cc2cc(F)c(-c3cc4c(-c5cc(N6CCN(C)CC6)ccc5C(N)=O)n[nH]c4cn3)c(F)c2)C1
InChIInChI=1S/C29H31F2N7O2/c1-36-5-7-38(8-6-36)18-3-4-20(29(32)39)21(11-18)28-22-12-25(33-13-26(22)34-35-28)27-23(30)9-17(10-24(27)31)14-37-15-19(16-37)40-2/h3-4,9-13,19H,5-8,14-16H2,1-2H3,(H2,32,39)(H,34,35)
InChIKeySLNNBBJQUJMUMG-UHFFFAOYSA-N
XLogP3.25
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3,5-difluoro-4-[3-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]-N-methylmethanamine
CID 134327802
5-(2-fluoro-6-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
CID 134327883
1-[4-[5-(2,6-difluoro-4-propylphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-4-ol
CID 158943505
6,8-difluoro-N-methyl-7-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 134328012
methyl 4-[4-[[5-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 134328226
1-[3-fluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 134327890
azane;5-[3-fluoro-5-(1-methylcyclopropyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-c]pyridine
CID 175348002
3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 142797104
3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 142797094
3-[4-(4-methylpiperazin-1-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137113296
2,4-difluoro-3-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 68752136
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 135308471

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 175820211) is 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COC1CN(Cc2cc(F)c(-c3cc4c(-c5cc(N6CCN(C)CC6)ccc5C(N)=O)n[nH]c4cn3)c(F)c2)C1.
What is the InChIKey of 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is SLNNBBJQUJMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-36-5-7-38(8-6-36)18-3-4-20(29(32)39)21(11-18)28-22-12-25(33-13-26(22)34-35-28)27-23(30)9-17(10-24(27)31)14-37-15-19(16-37)40-2/h3-4,9-13,19H,5-8,14-16H2,1-2H3,(H2,32,39)(H,34,35).
What are the key properties of 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 547.61 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 175820211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).