tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate

C41H43FN6O4S — CID 135145741

IUPACtert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-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(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C41H43FN6O4S/c1-27-12-14-32(15-13-27)53(50,51)48-26-35(33-19-29(24-45-39(33)48)23-43-22-28-9-6-5-7-10-28)30-20-34-37(16-17-44-38(34)36(42)21-30)47-18-8-11-31(25-47)46-40(49)52-41(2,3)4/h5-7,9-10,12-17,19-21,24,26,31,43H,8,11,18,22-23,25H2,1-4H3,(H,46,49)/t31-/m1/s1
InChIKeyDLCDQZKNSNDOGT-WJOKGBTCSA-N
MW734.90 g/mol
LogP7.72
Rot. Bonds9

About tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate (PubChem CID 135145741) has the molecular formula C41H43FN6O4S and a molecular weight of 734.90 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
PubChem CID135145741
Molecular FormulaC41H43FN6O4S
Molecular Weight734.90 g/mol
Exact Mass734.31
IUPAC Nametert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-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(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C41H43FN6O4S/c1-27-12-14-32(15-13-27)53(50,51)48-26-35(33-19-29(24-45-39(33)48)23-43-22-28-9-6-5-7-10-28)30-20-34-37(16-17-44-38(34)36(42)21-30)47-18-8-11-31(25-47)46-40(49)52-41(2,3)4/h5-7,9-10,12-17,19-21,24,26,31,43H,8,11,18,22-23,25H2,1-4H3,(H,46,49)/t31-/m1/s1
InChIKeyDLCDQZKNSNDOGT-WJOKGBTCSA-N
XLogP7.72
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-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-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate (CID 135145741) is tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-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(CNCc4ccccc4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is DLCDQZKNSNDOGT-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H43FN6O4S/c1-27-12-14-32(15-13-27)53(50,51)48-26-35(33-19-29(24-45-39(33)48)23-43-22-28-9-6-5-7-10-28)30-20-34-37(16-17-44-38(34)36(42)21-30)47-18-8-11-31(25-47)46-40(49)52-41(2,3)4/h5-7,9-10,12-17,19-21,24,26,31,43H,8,11,18,22-23,25H2,1-4H3,(H,46,49)/t31-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 734.90 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135145741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).