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

C25H22F3N5O4S — CID 90114903

IUPACN-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C25H22F3N5O4S/c1-36-22-12-16(10-11-29-22)21-13-20-23(30-14-31-24(20)32-21)15-2-4-17(5-3-15)33-38(34,35)19-8-6-18(7-9-19)37-25(26,27)28/h2,6-14,17,33H,3-5H2,1H3,(H,30,31,32)
InChIKeyBKKPLGDBZDGVRA-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.84
Rot. Bonds7

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

N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90114903) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90114903
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC NameN-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)ccn1
InChIInChI=1S/C25H22F3N5O4S/c1-36-22-12-16(10-11-29-22)21-13-20-23(30-14-31-24(20)32-21)15-2-4-17(5-3-15)33-38(34,35)19-8-6-18(7-9-19)37-25(26,27)28/h2,6-14,17,33H,3-5H2,1H3,(H,30,31,32)
InChIKeyBKKPLGDBZDGVRA-UHFFFAOYSA-N
XLogP4.84
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90114903) is N-[4-[6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is COc1cc(-c2cc3c(C4=CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)ccn1.
What is the InChIKey of N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is BKKPLGDBZDGVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-36-22-12-16(10-11-29-22)21-13-20-23(30-14-31-24(20)32-21)15-2-4-17(5-3-15)33-38(34,35)19-8-6-18(7-9-19)37-25(26,27)28/h2,6-14,17,33H,3-5H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 545.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90114903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).