methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid

C40H37F7N6O7S — CID 175523211

IUPACmethyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(N2CCN(CCc3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H36F4N6O5S.C2HF3O2/c1-53-38(50)28-7-6-27(19-32(28)41)47-16-14-46(15-17-47)12-10-23-2-4-24(5-3-23)25-18-29-30(21-44-37(29)43-20-25)36(49)34-31(40)8-9-33(35(34)42)45-54(51,52)48-13-11-26(39)22-48;3-2(4,5)1(6)7/h2-9,18-21,26,45H,10-17,22H2,1H3,(H,43,44);(H,6,7)/t26-;/m1./s1
InChIKeyPVTORMGHXNPXDG-UFTMZEDQSA-N
MW878.82 g/mol
LogP6.36
Rot. Bonds11

About methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid

methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid (PubChem CID 175523211) has the molecular formula C40H37F7N6O7S and a molecular weight of 878.82 g/mol. Its IUPAC name is methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid
PubChem CID175523211
Molecular FormulaC40H37F7N6O7S
Molecular Weight878.82 g/mol
Exact Mass878.23
IUPAC Namemethyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(N2CCN(CCc3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H36F4N6O5S.C2HF3O2/c1-53-38(50)28-7-6-27(19-32(28)41)47-16-14-46(15-17-47)12-10-23-2-4-24(5-3-23)25-18-29-30(21-44-37(29)43-20-25)36(49)34-31(40)8-9-33(35(34)42)45-54(51,52)48-13-11-26(39)22-48;3-2(4,5)1(6)7/h2-9,18-21,26,45H,10-17,22H2,1H3,(H,43,44);(H,6,7)/t26-;/m1./s1
InChIKeyPVTORMGHXNPXDG-UFTMZEDQSA-N
XLogP6.36
TPSA165.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.82
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid (CID 175523211) is methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(N2CCN(CCc3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is PVTORMGHXNPXDG-UFTMZEDQSA-N. The full InChI is InChI=1S/C38H36F4N6O5S.C2HF3O2/c1-53-38(50)28-7-6-27(19-32(28)41)47-16-14-46(15-17-47)12-10-23-2-4-24(5-3-23)25-18-29-30(21-44-37(29)43-20-25)36(49)34-31(40)8-9-33(35(34)42)45-54(51,52)48-13-11-26(39)22-48;3-2(4,5)1(6)7/h2-9,18-21,26,45H,10-17,22H2,1H3,(H,43,44);(H,6,7)/t26-;/m1./s1.
What are the key properties of methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid?
methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 878.82 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]ethyl]piperazin-1-yl]-2-fluorobenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175523211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).