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

C23H21F3N6O3S — CID 90115480

IUPACN-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H21F3N6O3S/c1-32-12-15(11-29-32)20-10-19-21(27-13-28-22(19)30-20)14-2-4-16(5-3-14)31-36(33,34)18-8-6-17(7-9-18)35-23(24,25)26/h2,6-13,16,31H,3-5H2,1H3,(H,27,28,30)
InChIKeyKXCOJBVDDWKABH-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.17
Rot. Bonds6

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

N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90115480) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90115480
Molecular FormulaC23H21F3N6O3S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC NameN-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCn1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C23H21F3N6O3S/c1-32-12-15(11-29-32)20-10-19-21(27-13-28-22(19)30-20)14-2-4-16(5-3-14)31-36(33,34)18-8-6-17(7-9-18)35-23(24,25)26/h2,6-13,16,31H,3-5H2,1H3,(H,27,28,30)
InChIKeyKXCOJBVDDWKABH-UHFFFAOYSA-N
XLogP4.17
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90115480) is N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is Cn1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KXCOJBVDDWKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-32-12-15(11-29-32)20-10-19-21(27-13-28-22(19)30-20)14-2-4-16(5-3-14)31-36(33,34)18-8-6-17(7-9-18)35-23(24,25)26/h2,6-13,16,31H,3-5H2,1H3,(H,27,28,30).
What are the key properties of N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 518.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90115480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).