N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C23H24F3N7O3S — CID 90114392

IUPACN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nn(C)cc1-c1cc2c(N3CCC(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2[nH]1
InChIInChI=1S/C23H24F3N7O3S/c1-14-19(12-32(2)30-14)20-11-18-21(29-20)27-13-28-22(18)33-9-7-15(8-10-33)31-37(34,35)17-5-3-16(4-6-17)36-23(24,25)26/h3-6,11-13,15,31H,7-10H2,1-2H3,(H,27,28,29)
InChIKeySVCFFZZVJFBKRK-UHFFFAOYSA-N
MW535.55 g/mol
LogP3.51
Rot. Bonds6

About N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90114392) has the molecular formula C23H24F3N7O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90114392
Molecular FormulaC23H24F3N7O3S
Molecular Weight535.55 g/mol
Exact Mass535.16
IUPAC NameN-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1nn(C)cc1-c1cc2c(N3CCC(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2[nH]1
InChIInChI=1S/C23H24F3N7O3S/c1-14-19(12-32(2)30-14)20-11-18-21(29-20)27-13-28-22(18)33-9-7-15(8-10-33)31-37(34,35)17-5-3-16(4-6-17)36-23(24,25)26/h3-6,11-13,15,31H,7-10H2,1-2H3,(H,27,28,29)
InChIKeySVCFFZZVJFBKRK-UHFFFAOYSA-N
XLogP3.51
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90114392) is N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1nn(C)cc1-c1cc2c(N3CCC(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2[nH]1.
What is the InChIKey of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SVCFFZZVJFBKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O3S/c1-14-19(12-32(2)30-14)20-11-18-21(29-20)27-13-28-22(18)33-9-7-15(8-10-33)31-37(34,35)17-5-3-16(4-6-17)36-23(24,25)26/h3-6,11-13,15,31H,7-10H2,1-2H3,(H,27,28,29).
What are the key properties of N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 535.55 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90114392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).