2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

C36H40F3N7O6S — CID 135147080

IUPAC2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O6S/c37-28-5-6-30(42-53(51,52)46-19-29(38)31(47)20-46)34(39)33(28)35(50)27-17-41-36-26(27)15-24(16-40-36)23-1-3-25(4-2-23)45-13-11-44(12-14-45)18-22-7-9-43(10-8-22)21-32(48)49/h1-6,15-17,22,29,31,42,47H,7-14,18-21H2,(H,40,41)(H,48,49)/t29-,31-/m0/s1
InChIKeyCWEGQXAKWNFRCB-SMCANUKXSA-N
MW755.82 g/mol
LogP3.33
Rot. Bonds11

About 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 135147080) has the molecular formula C36H40F3N7O6S and a molecular weight of 755.82 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID135147080
Molecular FormulaC36H40F3N7O6S
Molecular Weight755.82 g/mol
Exact Mass755.27
IUPAC Name2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O6S/c37-28-5-6-30(42-53(51,52)46-19-29(38)31(47)20-46)34(39)33(28)35(50)27-17-41-36-26(27)15-24(16-40-36)23-1-3-25(4-2-23)45-13-11-44(12-14-45)18-22-7-9-43(10-8-22)21-32(48)49/h1-6,15-17,22,29,31,42,47H,7-14,18-21H2,(H,40,41)(H,48,49)/t29-,31-/m0/s1
InChIKeyCWEGQXAKWNFRCB-SMCANUKXSA-N
XLogP3.33
TPSA162.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.82
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 135147080) is 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7C[C@H](O)[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is CWEGQXAKWNFRCB-SMCANUKXSA-N. The full InChI is InChI=1S/C36H40F3N7O6S/c37-28-5-6-30(42-53(51,52)46-19-29(38)31(47)20-46)34(39)33(28)35(50)27-17-41-36-26(27)15-24(16-40-36)23-1-3-25(4-2-23)45-13-11-44(12-14-45)18-22-7-9-43(10-8-22)21-32(48)49/h1-6,15-17,22,29,31,42,47H,7-14,18-21H2,(H,40,41)(H,48,49)/t29-,31-/m0/s1.
What are the key properties of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 755.82 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135147080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).