N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C49H47F3N12O8S3 — CID 158287194

IUPACN-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(S(=O)(=O)C(F)(F)F)C5)c4)cc(NC(=O)C4CC4)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CNC5)c4)cc(NC(=O)C4CC4)nc32)cc1
InChIInChI=1S/C25H23F3N6O5S2.C24H24N6O3S/c1-15-2-6-19(7-3-15)40(36,37)34-9-8-20-21(10-22(30-23(20)34)31-24(35)16-4-5-16)17-11-29-33(12-17)18-13-32(14-18)41(38,39)25(26,27)28;1-15-2-6-19(7-3-15)34(32,33)30-9-8-20-21(17-11-26-29(14-17)18-12-25-13-18)10-22(27-23(20)30)28-24(31)16-4-5-16/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35);2-3,6-11,14,16,18,25H,4-5,12-13H2,1H3,(H,27,28,31)
InChIKeyGKXNUDWIQBFOSW-UHFFFAOYSA-N
MW1085.19 g/mol
LogP6.44
Rot. Bonds13

About N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 158287194) has the molecular formula C49H47F3N12O8S3 and a molecular weight of 1085.19 g/mol. Its IUPAC name is N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID158287194
Molecular FormulaC49H47F3N12O8S3
Molecular Weight1085.19 g/mol
Exact Mass1084.28
IUPAC NameN-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(S(=O)(=O)C(F)(F)F)C5)c4)cc(NC(=O)C4CC4)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CNC5)c4)cc(NC(=O)C4CC4)nc32)cc1
InChIInChI=1S/C25H23F3N6O5S2.C24H24N6O3S/c1-15-2-6-19(7-3-15)40(36,37)34-9-8-20-21(10-22(30-23(20)34)31-24(35)16-4-5-16)17-11-29-33(12-17)18-13-32(14-18)41(38,39)25(26,27)28;1-15-2-6-19(7-3-15)34(32,33)30-9-8-20-21(17-11-26-29(14-17)18-12-25-13-18)10-22(27-23(20)30)28-24(31)16-4-5-16/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35);2-3,6-11,14,16,18,25H,4-5,12-13H2,1H3,(H,27,28,31)
InChIKeyGKXNUDWIQBFOSW-UHFFFAOYSA-N
XLogP6.44
TPSA247.17 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.19
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

US11524968, Example 605
CID 138561097
US11524968, Example 604
CID 138561573
N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138565864
N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 157797027
(3,3-difluoroazetidin-1-yl)-[(3S,4R)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]methanone;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158274236
carbanide;cyclopropanesulfonyl chloride;N-[5-[1-[1-cyclopropylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[1-[3-(isocyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;methanesulfonyl chloride;tungsten
CID 161115299
N-[4-[1-[1-(4-fluoro-3-methylphenyl)sulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163494415
Cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573049
N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560735
Tert-butyl 3-[4-[6-(cyclopropanecarbonylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 138561454
N-[(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutyl]acetamide;trans-(1R,3S)-2,2-dimethyl-3-[5-(4-methylphenyl)sulfonyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclobutan-1-amine
CID 158267362
2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane
CID 158715541

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 158287194) is N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CN(S(=O)(=O)C(F)(F)F)C5)c4)cc(NC(=O)C4CC4)nc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnn(C5CNC5)c4)cc(NC(=O)C4CC4)nc32)cc1.
What is the InChIKey of N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is GKXNUDWIQBFOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5S2.C24H24N6O3S/c1-15-2-6-19(7-3-15)40(36,37)34-9-8-20-21(10-22(30-23(20)34)31-24(35)16-4-5-16)17-11-29-33(12-17)18-13-32(14-18)41(38,39)25(26,27)28;1-15-2-6-19(7-3-15)34(32,33)30-9-8-20-21(17-11-26-29(14-17)18-12-25-13-18)10-22(27-23(20)30)28-24(31)16-4-5-16/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35);2-3,6-11,14,16,18,25H,4-5,12-13H2,1H3,(H,27,28,31).
What are the key properties of N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 1085.19 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(azetidin-3-yl)pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158287194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).