tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C29H32N6O3S — CID 138570100

About tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570100) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 138570100
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: CC#Cc1c(-c2cnn(C)c2)n(S(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
• InChI: InChI=1S/C29H32N6O3S/c1-6-10-23-25-24(33-15-17-34(18-16-33)28(36)38-29(2,3)4)13-14-30-27(25)35(26(23)21-19-31-32(5)20-21)39(37)22-11-8-7-9-12-22/h7-9,11-14,19-20H,15-18H2,1-5H3
• InChIKey: VWDIZPRFTLGACY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570100) is tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CC#Cc1c(-c2cnn(C)c2)n(S(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.

What is the InChIKey of tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is VWDIZPRFTLGACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-6-10-23-25-24(33-15-17-34(18-16-33)28(36)38-29(2,3)4)13-14-30-27(25)35(26(23)21-19-31-32(5)20-21)39(37)22-11-8-7-9-12-22/h7-9,11-14,19-20H,15-18H2,1-5H3.

What are the key properties of tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 544.68 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(benzenesulfinyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).