tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate

C46H53FN8O9S — CID 135286764

IUPACtert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1
InChIInChI=1S/C46H53FN8O9S/c1-26(2)13-39(56)53(41(57)62-44(3,4)5)31-17-29(21-48-22-31)35-18-33-38(25-50-35)55(43(59)64-46(9,10)11)52-40(33)36-19-32-34(23-49-24-37(32)54(36)42(58)63-45(6,7)8)28-14-27(15-30(47)16-28)20-51-65(12,60)61/h14-19,21-26,51H,13,20H2,1-12H3
InChIKeyXAILPFKAKGAUOV-UHFFFAOYSA-N
MW913.04 g/mol
LogP9.25
Rot. Bonds9

About tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 135286764) has the molecular formula C46H53FN8O9S and a molecular weight of 913.04 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate
PubChem CID135286764
Molecular FormulaC46H53FN8O9S
Molecular Weight913.04 g/mol
Exact Mass912.36
IUPAC Nametert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate
SMILESCC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1
InChIInChI=1S/C46H53FN8O9S/c1-26(2)13-39(56)53(41(57)62-44(3,4)5)31-17-29(21-48-22-31)35-18-33-38(25-50-35)55(43(59)64-46(9,10)11)52-40(33)36-19-32-34(23-49-24-37(32)54(36)42(58)63-45(6,7)8)28-14-27(15-30(47)16-28)20-51-65(12,60)61/h14-19,21-26,51H,13,20H2,1-12H3
InChIKeyXAILPFKAKGAUOV-UHFFFAOYSA-N
XLogP9.25
TPSA206.80 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.04
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate (CID 135286764) is tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate is CC(C)CC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1.
What is the InChIKey of tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
The InChIKey is XAILPFKAKGAUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN8O9S/c1-26(2)13-39(56)53(41(57)62-44(3,4)5)31-17-29(21-48-22-31)35-18-33-38(25-50-35)55(43(59)64-46(9,10)11)52-40(33)36-19-32-34(23-49-24-37(32)54(36)42(58)63-45(6,7)8)28-14-27(15-30(47)16-28)20-51-65(12,60)61/h14-19,21-26,51H,13,20H2,1-12H3.
What are the key properties of tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate?
tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 913.04 g/mol, XLogP of 9.25, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 135286764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).