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-methyl-2-oxoethanesulfonamide

C24H25FN4O4S — CID 90412105

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-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CC2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2C1
InChIInChI=1S/C24H25FN4O4S/c1-26-34(31,32)13-23(30)29-11-15-7-14(8-16(15)12-29)21-10-20-18(5-6-27-24(20)28-21)19-9-17(25)3-4-22(19)33-2/h3-7,9-10,15-16,26H,8,11-13H2,1-2H3,(H,27,28)
InChIKeyYFALHHVRZCFZLP-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.79
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-methyl-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-methyl-2-oxoethanesulfonamide (PubChem CID 90412105) has the molecular formula C24H25FN4O4S and a molecular weight of 484.55 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-methyl-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-methyl-2-oxoethanesulfonamide
PubChem CID90412105
Molecular FormulaC24H25FN4O4S
Molecular Weight484.55 g/mol
Exact Mass484.16
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-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CC2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2C1
InChIInChI=1S/C24H25FN4O4S/c1-26-34(31,32)13-23(30)29-11-15-7-14(8-16(15)12-29)21-10-20-18(5-6-27-24(20)28-21)19-9-17(25)3-4-22(19)33-2/h3-7,9-10,15-16,26H,8,11-13H2,1-2H3,(H,27,28)
InChIKeyYFALHHVRZCFZLP-UHFFFAOYSA-N
XLogP2.79
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-methyl-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-methyl-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-methyl-2-oxoethanesulfonamide (CID 90412105) 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-methyl-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-methyl-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-methyl-2-oxoethanesulfonamide is CNS(=O)(=O)CC(=O)N1CC2C=C(c3cc4c(-c5cc(F)ccc5OC)ccnc4[nH]3)CC2C1.
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-methyl-2-oxoethanesulfonamide?
The InChIKey is YFALHHVRZCFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S/c1-26-34(31,32)13-23(30)29-11-15-7-14(8-16(15)12-29)21-10-20-18(5-6-27-24(20)28-21)19-9-17(25)3-4-22(19)33-2/h3-7,9-10,15-16,26H,8,11-13H2,1-2H3,(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-methyl-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-methyl-2-oxoethanesulfonamide has a molecular weight of 484.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 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-methyl-2-oxoethanesulfonamide is sourced from PubChem (CID 90412105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).