cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C21H26N6O2 — CID 138570026

IUPACcyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)OCC5CCC5)CC4)ccnc3[nH]2)cn1
InChIInChI=1S/C21H26N6O2/c1-25-13-16(12-23-25)18-11-17-19(5-6-22-20(17)24-18)26-7-9-27(10-8-26)21(28)29-14-15-3-2-4-15/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,22,24)
InChIKeyZVLFLRLBAXWAQB-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.02
Rot. Bonds4

About cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570026) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570026
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Namecyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3c(N4CCN(C(=O)OCC5CCC5)CC4)ccnc3[nH]2)cn1
InChIInChI=1S/C21H26N6O2/c1-25-13-16(12-23-25)18-11-17-19(5-6-22-20(17)24-18)26-7-9-27(10-8-26)21(28)29-14-15-3-2-4-15/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,22,24)
InChIKeyZVLFLRLBAXWAQB-UHFFFAOYSA-N
XLogP3.02
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
ethyl 4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazine-1-carboxylate;oxolan-3-ol
CID 142563189
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
oxetan-3-yl 4-[2-[1-(difluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570497
ethyl 4-[2-[4-[(3R)-3-hydroxyoxolan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 155221785
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570026) is cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cc(-c2cc3c(N4CCN(C(=O)OCC5CCC5)CC4)ccnc3[nH]2)cn1.
What is the InChIKey of cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZVLFLRLBAXWAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-25-13-16(12-23-25)18-11-17-19(5-6-22-20(17)24-18)26-7-9-27(10-8-26)21(28)29-14-15-3-2-4-15/h5-6,11-13,15H,2-4,7-10,14H2,1H3,(H,22,24).
What are the key properties of cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).