4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide

C22H22FN3O4S — CID 90420341

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NS(C)(=O)=O)CC3)cc12
InChIInChI=1S/C22H22FN3O4S/c1-30-20-8-7-15(23)11-17(20)16-9-10-24-21-18(16)12-19(25-21)13-3-5-14(6-4-13)22(27)26-31(2,28)29/h3,7-12,14H,4-6H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUNBHOJAPGUTPPG-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.64
Rot. Bonds5

About 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide

4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide (PubChem CID 90420341) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide
PubChem CID90420341
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NS(C)(=O)=O)CC3)cc12
InChIInChI=1S/C22H22FN3O4S/c1-30-20-8-7-15(23)11-17(20)16-9-10-24-21-18(16)12-19(25-21)13-3-5-14(6-4-13)22(27)26-31(2,28)29/h3,7-12,14H,4-6H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUNBHOJAPGUTPPG-UHFFFAOYSA-N
XLogP3.64
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide (CID 90420341) is 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)NS(C)(=O)=O)CC3)cc12.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide?
The InChIKey is UNBHOJAPGUTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-30-20-8-7-15(23)11-17(20)16-9-10-24-21-18(16)12-19(25-21)13-3-5-14(6-4-13)22(27)26-31(2,28)29/h3,7-12,14H,4-6H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide?
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methylsulfonylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90420341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).