N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

C30H24F3N7O5S2 — CID 67247984

IUPACN-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCC1=NN=C(C)C1(c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1)S(=O)(=O)c1cn(C)nc1C
InChIInChI=1S/C30H24F3N7O5S2/c1-15-25(14-40(4)38-15)46(42,43)30(16(2)36-37-17(30)3)18-10-21-22(13-35-29(21)34-12-18)28(41)26-23(32)8-9-24(27(26)33)39-47(44,45)20-7-5-6-19(31)11-20/h5-14,39H,1-4H3,(H,34,35)
InChIKeyJELWNEBDGDBQBG-UHFFFAOYSA-N
MW683.69 g/mol
LogP4.57
Rot. Bonds8

About N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide

N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 67247984) has the molecular formula C30H24F3N7O5S2 and a molecular weight of 683.69 g/mol. Its IUPAC name is N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
PubChem CID67247984
Molecular FormulaC30H24F3N7O5S2
Molecular Weight683.69 g/mol
Exact Mass683.12
IUPAC NameN-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCC1=NN=C(C)C1(c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1)S(=O)(=O)c1cn(C)nc1C
InChIInChI=1S/C30H24F3N7O5S2/c1-15-25(14-40(4)38-15)46(42,43)30(16(2)36-37-17(30)3)18-10-21-22(13-35-29(21)34-12-18)28(41)26-23(32)8-9-24(27(26)33)39-47(44,45)20-7-5-6-19(31)11-20/h5-14,39H,1-4H3,(H,34,35)
InChIKeyJELWNEBDGDBQBG-UHFFFAOYSA-N
XLogP4.57
TPSA168.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (CID 67247984) is N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is CC1=NN=C(C)C1(c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1)S(=O)(=O)c1cn(C)nc1C.
What is the InChIKey of N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
The InChIKey is JELWNEBDGDBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O5S2/c1-15-25(14-40(4)38-15)46(42,43)30(16(2)36-37-17(30)3)18-10-21-22(13-35-29(21)34-12-18)28(41)26-23(32)8-9-24(27(26)33)39-47(44,45)20-7-5-6-19(31)11-20/h5-14,39H,1-4H3,(H,34,35).
What are the key properties of N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide?
N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 683.69 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-(1,3-dimethylpyrazol-4-yl)sulfonyl-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 67247984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).