1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine

C39H36F3N5O4S2 — CID 162052804

IUPAC1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine
SMILESCC1CC(c2ccccc2C(F)(F)F)CN1S(=O)(=O)c1ccccc1.Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C18H18F3NO2S.C14H12N2O2S.C7H6N2/c1-13-11-14(16-9-5-6-10-17(16)18(19,20)21)12-22(13)25(23,24)15-7-3-2-4-8-15;1-11-10-12-6-5-9-15-14(12)16(11)19(17,18)13-7-3-2-4-8-13;1-2-6-3-5-9-7(6)8-4-1/h2-10,13-14H,11-12H2,1H3;2-10H,1H3;1-5H,(H,8,9)
InChIKeyYYTREVFAKVGIGQ-UHFFFAOYSA-N
MW759.88 g/mol
LogP8.42
Rot. Bonds5

About 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine (PubChem CID 162052804) has the molecular formula C39H36F3N5O4S2 and a molecular weight of 759.88 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine
PubChem CID162052804
Molecular FormulaC39H36F3N5O4S2
Molecular Weight759.88 g/mol
Exact Mass759.22
IUPAC Name1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine
SMILESCC1CC(c2ccccc2C(F)(F)F)CN1S(=O)(=O)c1ccccc1.Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C18H18F3NO2S.C14H12N2O2S.C7H6N2/c1-13-11-14(16-9-5-6-10-17(16)18(19,20)21)12-22(13)25(23,24)15-7-3-2-4-8-15;1-11-10-12-6-5-9-15-14(12)16(11)19(17,18)13-7-3-2-4-8-13;1-2-6-3-5-9-7(6)8-4-1/h2-10,13-14H,11-12H2,1H3;2-10H,1H3;1-5H,(H,8,9)
InChIKeyYYTREVFAKVGIGQ-UHFFFAOYSA-N
XLogP8.42
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-[5-[3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 52947519
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744422
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
CID 60154828
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 60154830
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 60154831
N-[(4-fluorophenyl)methyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848949

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine (CID 162052804) is 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine is CC1CC(c2ccccc2C(F)(F)F)CN1S(=O)(=O)c1ccccc1.Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YYTREVFAKVGIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S.C14H12N2O2S.C7H6N2/c1-13-11-14(16-9-5-6-10-17(16)18(19,20)21)12-22(13)25(23,24)15-7-3-2-4-8-15;1-11-10-12-6-5-9-15-14(12)16(11)19(17,18)13-7-3-2-4-8-13;1-2-6-3-5-9-7(6)8-4-1/h2-10,13-14H,11-12H2,1H3;2-10H,1H3;1-5H,(H,8,9).
What are the key properties of 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine has a molecular weight of 759.88 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine;1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162052804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).