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

C36H40F3N7O5S — CID 135147095

IUPAC2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O5S/c37-26-9-12-46(21-26)52(50,51)42-31-6-5-30(38)33(34(31)39)35(49)29-19-41-36-28(29)17-25(18-40-36)24-1-3-27(4-2-24)45-15-13-44(14-16-45)20-23-7-10-43(11-8-23)22-32(47)48/h1-6,17-19,23,26,42H,7-16,20-22H2,(H,40,41)(H,47,48)
InChIKeyRFWLATFOOGPHAS-UHFFFAOYSA-N
MW739.82 g/mol
LogP4.36
Rot. Bonds11

About 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 135147095) has the molecular formula C36H40F3N7O5S and a molecular weight of 739.82 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID135147095
Molecular FormulaC36H40F3N7O5S
Molecular Weight739.82 g/mol
Exact Mass739.28
IUPAC Name2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1
InChIInChI=1S/C36H40F3N7O5S/c37-26-9-12-46(21-26)52(50,51)42-31-6-5-30(38)33(34(31)39)35(49)29-19-41-36-28(29)17-25(18-40-36)24-1-3-27(4-2-24)45-15-13-44(14-16-45)20-23-7-10-43(11-8-23)22-32(47)48/h1-6,17-19,23,26,42H,7-16,20-22H2,(H,40,41)(H,47,48)
InChIKeyRFWLATFOOGPHAS-UHFFFAOYSA-N
XLogP4.36
TPSA142.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.82
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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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Related Compounds

2-[4-[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]-1,4-diazepan-1-yl]acetic acid
CID 146502455
(3R)-N-[2,4-difluoro-3-[5-[4-(4-oxopiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502209
(2S,4R)-1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 146502391
(3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167398825
(3R)-N-[3-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167398959
tert-butyl 2-[2-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethoxy]acetate;methanol
CID 175842754
(3R)-N-[3-[5-[4-[4-[[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]azetidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741564
(3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 166841196
(3R)-N-[2,4-difluoro-3-[5-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175523186
(3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 163725581
N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 146502454
5-[4-[4-[[1-(carboxymethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-3-[2-chloro-6-fluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 156579473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-1-yl)sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 135147095) is 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-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)N7CCC(F)C7)c6F)c5c4)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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 RFWLATFOOGPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O5S/c37-26-9-12-46(21-26)52(50,51)42-31-6-5-30(38)33(34(31)39)35(49)29-19-41-36-28(29)17-25(18-40-36)24-1-3-27(4-2-24)45-15-13-44(14-16-45)20-23-7-10-43(11-8-23)22-32(47)48/h1-6,17-19,23,26,42H,7-16,20-22H2,(H,40,41)(H,47,48).
What are the key properties of 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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-[(3-fluoropyrrolidin-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 739.82 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-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 135147095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).