tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate

C40H40FN7O5S — CID 135155907

IUPACtert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C40H40FN7O5S/c1-25-9-11-30(12-10-25)54(51,52)48-24-33(31-18-28(22-44-37(31)48)38(49)45-21-26-7-5-14-42-20-26)27-17-32-35(13-15-43-36(32)34(41)19-27)47-16-6-8-29(23-47)46-39(50)53-40(2,3)4/h5,7,9-15,17-20,22,24,29H,6,8,16,21,23H2,1-4H3,(H,45,49)(H,46,50)/t29-/m1/s1
InChIKeyRKNKWOOHUAUXQM-GDLZYMKVSA-N
MW749.87 g/mol
LogP6.75
Rot. Bonds8

About tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate (PubChem CID 135155907) has the molecular formula C40H40FN7O5S and a molecular weight of 749.87 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
PubChem CID135155907
Molecular FormulaC40H40FN7O5S
Molecular Weight749.87 g/mol
Exact Mass749.28
IUPAC Nametert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1
InChIInChI=1S/C40H40FN7O5S/c1-25-9-11-30(12-10-25)54(51,52)48-24-33(31-18-28(22-44-37(31)48)38(49)45-21-26-7-5-14-42-20-26)27-17-32-35(13-15-43-36(32)34(41)19-27)47-16-6-8-29(23-47)46-39(50)53-40(2,3)4/h5,7,9-15,17-20,22,24,29H,6,8,16,21,23H2,1-4H3,(H,45,49)(H,46,50)/t29-/m1/s1
InChIKeyRKNKWOOHUAUXQM-GDLZYMKVSA-N
XLogP6.75
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate (CID 135155907) is tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cccnc4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is RKNKWOOHUAUXQM-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H40FN7O5S/c1-25-9-11-30(12-10-25)54(51,52)48-24-33(31-18-28(22-44-37(31)48)38(49)45-21-26-7-5-14-42-20-26)27-17-32-35(13-15-43-36(32)34(41)19-27)47-16-6-8-29(23-47)46-39(50)53-40(2,3)4/h5,7,9-15,17-20,22,24,29H,6,8,16,21,23H2,1-4H3,(H,45,49)(H,46,50)/t29-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 749.87 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).