(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

C35H37F6N7O5S — CID 175523186

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C33H36F3N7O3S.C2HF3O2/c34-23-7-14-43(20-23)47(45,46)40-29-6-5-28(35)30(31(29)36)32(44)27-19-39-33-26(27)17-22(18-38-33)21-1-3-24(4-2-21)41-12-8-25(9-13-41)42-15-10-37-11-16-42;3-2(4,5)1(6)7/h1-6,17-19,23,25,37,40H,7-16,20H2,(H,38,39);(H,6,7)/t23-;/m1./s1
InChIKeyGOYNBJSONFCUED-GNAFDRTKSA-N
MW781.78 g/mol
LogP4.95
Rot. Bonds8

About (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

(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 (PubChem CID 175523186) has the molecular formula C35H37F6N7O5S and a molecular weight of 781.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175523186
Molecular FormulaC35H37F6N7O5S
Molecular Weight781.78 g/mol
Exact Mass781.25
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C33H36F3N7O3S.C2HF3O2/c34-23-7-14-43(20-23)47(45,46)40-29-6-5-28(35)30(31(29)36)32(44)27-19-39-33-26(27)17-22(18-38-33)21-1-3-24(4-2-21)41-12-8-25(9-13-41)42-15-10-37-11-16-42;3-2(4,5)1(6)7/h1-6,17-19,23,25,37,40H,7-16,20H2,(H,38,39);(H,6,7)/t23-;/m1./s1
InChIKeyGOYNBJSONFCUED-GNAFDRTKSA-N
XLogP4.95
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500781.78
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 166841263
(3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 166841260
(3R)-N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethyl-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162741865
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
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-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742201
(3R)-N-[2,4-difluoro-3-[5-(4-fluoro-2-methylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 162742127
N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167399067
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(N5CCNCC5)CC4)cc3)cc12.
What is the InChIKey of (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?
The InChIKey is GOYNBJSONFCUED-GNAFDRTKSA-N. The full InChI is InChI=1S/C33H36F3N7O3S.C2HF3O2/c34-23-7-14-43(20-23)47(45,46)40-29-6-5-28(35)30(31(29)36)32(44)27-19-39-33-26(27)17-22(18-38-33)21-1-3-24(4-2-21)41-12-8-25(9-13-41)42-15-10-37-11-16-42;3-2(4,5)1(6)7/h1-6,17-19,23,25,37,40H,7-16,20H2,(H,38,39);(H,6,7)/t23-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 781.78 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175523186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).