tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate

C39H39FN6O4S — CID 90030303

IUPACtert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C39H39FN6O4S/c1-26-8-11-33(12-9-26)51(48,49)46-25-35(31-22-43-45(24-31)23-27-6-5-7-32(40)18-27)34-19-30(21-42-37(34)46)29-10-13-36(41-20-29)28-14-16-44(17-15-28)38(47)50-39(2,3)4/h5-13,18-22,24-25,28H,14-17,23H2,1-4H3
InChIKeyCPIGMDJPMPMFTF-UHFFFAOYSA-N
MW706.84 g/mol
LogP7.81
Rot. Bonds7

About tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 90030303) has the molecular formula C39H39FN6O4S and a molecular weight of 706.84 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID90030303
Molecular FormulaC39H39FN6O4S
Molecular Weight706.84 g/mol
Exact Mass706.27
IUPAC Nametert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1
InChIInChI=1S/C39H39FN6O4S/c1-26-8-11-33(12-9-26)51(48,49)46-25-35(31-22-43-45(24-31)23-27-6-5-7-32(40)18-27)34-19-30(21-42-37(34)46)29-10-13-36(41-20-29)28-14-16-44(17-15-28)38(47)50-39(2,3)4/h5-13,18-22,24-25,28H,14-17,23H2,1-4H3
InChIKeyCPIGMDJPMPMFTF-UHFFFAOYSA-N
XLogP7.81
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate (CID 90030303) is tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)nc4)cnc32)cc1.
What is the InChIKey of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is CPIGMDJPMPMFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O4S/c1-26-8-11-33(12-9-26)51(48,49)46-25-35(31-22-43-45(24-31)23-27-6-5-7-32(40)18-27)34-19-30(21-42-37(34)46)29-10-13-36(41-20-29)28-14-16-44(17-15-28)38(47)50-39(2,3)4/h5-13,18-22,24-25,28H,14-17,23H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 90030303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).