[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid

C37H35FN6O4S — CID 135145542

IUPAC[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C37H35FN6O4S/c1-24-9-11-29(12-10-24)49(47,48)44-23-32(30-16-26(21-41-36(30)44)20-39-19-25-6-3-2-4-7-25)27-17-31-34(13-14-40-35(31)33(38)18-27)43-15-5-8-28(22-43)42-37(45)46/h2-4,6-7,9-14,16-18,21,23,28,39,42H,5,8,15,19-20,22H2,1H3,(H,45,46)/t28-/m1/s1
InChIKeyBUDNWBCNSAIARV-MUUNZHRXSA-N
MW678.79 g/mol
LogP6.46
Rot. Bonds9

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

[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 135145542) has the molecular formula C37H35FN6O4S and a molecular weight of 678.79 g/mol. Its IUPAC name is [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID135145542
Molecular FormulaC37H35FN6O4S
Molecular Weight678.79 g/mol
Exact Mass678.24
IUPAC Name[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(CNCc4ccccc4)cnc32)cc1
InChIInChI=1S/C37H35FN6O4S/c1-24-9-11-29(12-10-24)49(47,48)44-23-32(30-16-26(21-41-36(30)44)20-39-19-25-6-3-2-4-7-25)27-17-31-34(13-14-40-35(31)33(38)18-27)43-15-5-8-28(22-43)42-37(45)46/h2-4,6-7,9-14,16-18,21,23,28,39,42H,5,8,15,19-20,22H2,1H3,(H,45,46)/t28-/m1/s1
InChIKeyBUDNWBCNSAIARV-MUUNZHRXSA-N
XLogP6.46
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid (CID 135145542) is [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)O)C5)c4c3)c3cc(CNCc4ccccc4)cnc32)cc1.
What is the InChIKey of [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is BUDNWBCNSAIARV-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H35FN6O4S/c1-24-9-11-29(12-10-24)49(47,48)44-23-32(30-16-26(21-41-36(30)44)20-39-19-25-6-3-2-4-7-25)27-17-31-34(13-14-40-35(31)33(38)18-27)43-15-5-8-28(22-43)42-37(45)46/h2-4,6-7,9-14,16-18,21,23,28,39,42H,5,8,15,19-20,22H2,1H3,(H,45,46)/t28-/m1/s1.
What are the key properties of [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 678.79 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 135145542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).