methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate

C21H24N6O4 — CID 10002457

IUPACmethyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](Oc2cccc(Nc3c(C(N)=O)cnc4c3c(C)nn4C)c2)C1
InChIInChI=1S/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/t15-/m0/s1
InChIKeyILTIMOPOVHETED-HNNXBMFYSA-N
MW424.46 g/mol
LogP2.34
Rot. Bonds5

About methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate

methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 10002457) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
PubChem CID10002457
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Namemethyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](Oc2cccc(Nc3c(C(N)=O)cnc4c3c(C)nn4C)c2)C1
InChIInChI=1S/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/t15-/m0/s1
InChIKeyILTIMOPOVHETED-HNNXBMFYSA-N
XLogP2.34
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate (CID 10002457) is methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](Oc2cccc(Nc3c(C(N)=O)cnc4c3c(C)nn4C)c2)C1.
What is the InChIKey of methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is ILTIMOPOVHETED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-12-17-18(16(19(22)28)10-23-20(17)26(2)25-12)24-13-5-4-6-14(9-13)31-15-7-8-27(11-15)21(29)30-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H2,22,28)(H,23,24)/t15-/m0/s1.
What are the key properties of methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate?
methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10002457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).