benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

C28H33N7O2 — CID 139425851

IUPACbenzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cn(C3CCN(C(=O)OCc4ccccc4)CC3)c3nc(N4CCNCC4)ccc23)cn1
InChIInChI=1S/C28H33N7O2/c1-32-18-22(17-30-32)25-19-35(27-24(25)7-8-26(31-27)33-15-11-29-12-16-33)23-9-13-34(14-10-23)28(36)37-20-21-5-3-2-4-6-21/h2-8,17-19,23,29H,9-16,20H2,1H3
InChIKeyPIRAVCNDGGUOJR-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.82
Rot. Bonds5

About benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate

benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 139425851) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID139425851
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Namebenzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cn(C3CCN(C(=O)OCc4ccccc4)CC3)c3nc(N4CCNCC4)ccc23)cn1
InChIInChI=1S/C28H33N7O2/c1-32-18-22(17-30-32)25-19-35(27-24(25)7-8-26(31-27)33-15-11-29-12-16-33)23-9-13-34(14-10-23)28(36)37-20-21-5-3-2-4-6-21/h2-8,17-19,23,29H,9-16,20H2,1H3
InChIKeyPIRAVCNDGGUOJR-UHFFFAOYSA-N
XLogP3.82
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 175064105

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate (CID 139425851) is benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is Cn1cc(-c2cn(C3CCN(C(=O)OCc4ccccc4)CC3)c3nc(N4CCNCC4)ccc23)cn1.
What is the InChIKey of benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is PIRAVCNDGGUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-32-18-22(17-30-32)25-19-35(27-24(25)7-8-26(31-27)33-15-11-29-12-16-33)23-9-13-34(14-10-23)28(36)37-20-21-5-3-2-4-6-21/h2-8,17-19,23,29H,9-16,20H2,1H3.
What are the key properties of benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate?
benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(1-methylpyrazol-4-yl)-6-piperazin-1-ylpyrrolo[2,3-b]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139425851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).