2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide

C25H27FN4O4S — CID 90419959

IUPAC2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CS(=O)(=O)N(C)C)CC4C3)cc12
InChIInChI=1S/C25H27FN4O4S/c1-29(2)35(32,33)14-24(31)30-12-16-8-15(9-17(16)13-30)22-11-21-19(6-7-27-25(21)28-22)20-10-18(26)4-5-23(20)34-3/h4-8,10-11,16-17H,9,12-14H2,1-3H3,(H,27,28)
InChIKeyZLIJEVQNXGYSCG-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.13
Rot. Bonds6

About 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide

2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide (PubChem CID 90419959) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide
PubChem CID90419959
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CS(=O)(=O)N(C)C)CC4C3)cc12
InChIInChI=1S/C25H27FN4O4S/c1-29(2)35(32,33)14-24(31)30-12-16-8-15(9-17(16)13-30)22-11-21-19(6-7-27-25(21)28-22)20-10-18(26)4-5-23(20)34-3/h4-8,10-11,16-17H,9,12-14H2,1-3H3,(H,27,28)
InChIKeyZLIJEVQNXGYSCG-UHFFFAOYSA-N
XLogP3.13
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide?
The IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide (CID 90419959) is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide?
The canonical SMILES for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(C(=O)CS(=O)(=O)N(C)C)CC4C3)cc12.
What is the InChIKey of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide?
The InChIKey is ZLIJEVQNXGYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-29(2)35(32,33)14-24(31)30-12-16-8-15(9-17(16)13-30)22-11-21-19(6-7-27-25(21)28-22)20-10-18(26)4-5-23(20)34-3/h4-8,10-11,16-17H,9,12-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide?
2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide has a molecular weight of 498.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide is sourced from PubChem (CID 90419959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).