N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide

C22H23FN4O4S — CID 90419608

IUPACN-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CNS(C)(=O)=O)CC3)cc12
InChIInChI=1S/C22H23FN4O4S/c1-31-20-4-3-15(23)11-17(20)16-5-8-24-22-18(16)12-19(26-22)14-6-9-27(10-7-14)21(28)13-25-32(2,29)30/h3-6,8,11-12,25H,7,9-10,13H2,1-2H3,(H,24,26)
InChIKeyLOQLJJWKOQEJSY-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.54
Rot. Bonds6

About N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 90419608) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID90419608
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC NameN-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CNS(C)(=O)=O)CC3)cc12
InChIInChI=1S/C22H23FN4O4S/c1-31-20-4-3-15(23)11-17(20)16-5-8-24-22-18(16)12-19(26-22)14-6-9-27(10-7-14)21(28)13-25-32(2,29)30/h3-6,8,11-12,25H,7,9-10,13H2,1-2H3,(H,24,26)
InChIKeyLOQLJJWKOQEJSY-UHFFFAOYSA-N
XLogP2.54
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide (CID 90419608) is N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CNS(C)(=O)=O)CC3)cc12.
What is the InChIKey of N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is LOQLJJWKOQEJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-31-20-4-3-15(23)11-17(20)16-5-8-24-22-18(16)12-19(26-22)14-6-9-27(10-7-14)21(28)13-25-32(2,29)30/h3-6,8,11-12,25H,7,9-10,13H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 90419608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).