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

C25H23F3N6O5S2 — CID 138565864

IUPACN-[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
InChIInChI=1S/C25H23F3N6O5S2/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/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35)
InChIKeyIKLMJGAGYWSRGS-UHFFFAOYSA-N
MW608.62 g/mol
LogP3.50
Rot. Bonds7

About N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[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 138565864) has the molecular formula C25H23F3N6O5S2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 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-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138565864
Molecular FormulaC25H23F3N6O5S2
Molecular Weight608.62 g/mol
Exact Mass608.11
IUPAC NameN-[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
InChIInChI=1S/C25H23F3N6O5S2/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/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35)
InChIKeyIKLMJGAGYWSRGS-UHFFFAOYSA-N
XLogP3.50
TPSA136.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138565864) is 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-[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-[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.
What is the InChIKey of 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 IKLMJGAGYWSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5S2/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/h2-3,6-12,16,18H,4-5,13-14H2,1H3,(H,30,31,35).
What are the key properties of N-[1-(4-methylphenyl)sulfonyl-4-[1-[1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[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 608.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 138565864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).