tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate

C32H35N7O5S — CID 138500238

IUPACtert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3n2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-18-8-9-22(21-37)30(40)34-16-13-23-19-26-25(27-20-36-39-28(27)12-7-15-35-39)14-17-33-29(26)38(23)45(42,43)24-10-5-4-6-11-24/h4-7,10-12,14-15,17,19-20,22H,8-9,13,16,18,21H2,1-3H3,(H,34,40)/t22-/m0/s1
InChIKeyKTGLMLHUGHBFAH-QFIPXVFZSA-N
MW629.74 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 138500238) has the molecular formula C32H35N7O5S and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID138500238
Molecular FormulaC32H35N7O5S
Molecular Weight629.74 g/mol
Exact Mass629.24
IUPAC Nametert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3n2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-18-8-9-22(21-37)30(40)34-16-13-23-19-26-25(27-20-36-39-28(27)12-7-15-35-39)14-17-33-29(26)38(23)45(42,43)24-10-5-4-6-11-24/h4-7,10-12,14-15,17,19-20,22H,8-9,13,16,18,21H2,1-3H3,(H,34,40)/t22-/m0/s1
InChIKeyKTGLMLHUGHBFAH-QFIPXVFZSA-N
XLogP4.29
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate (CID 138500238) is tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3n2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is KTGLMLHUGHBFAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H35N7O5S/c1-32(2,3)44-31(41)37-18-8-9-22(21-37)30(40)34-16-13-23-19-26-25(27-20-36-39-28(27)12-7-15-35-39)14-17-33-29(26)38(23)45(42,43)24-10-5-4-6-11-24/h4-7,10-12,14-15,17,19-20,22H,8-9,13,16,18,21H2,1-3H3,(H,34,40)/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[1-(benzenesulfonyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrrolo[2,3-b]pyridin-2-yl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 138500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).