1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide

C24H22FN3O3S — CID 157417241

IUPAC1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
SMILESN#CC1(CS(=O)(=O)Nc2ccc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1
InChIInChI=1S/C24H22FN3O3S/c25-20-10-16(6-7-22(20)28-32(30,31)14-24(13-26)8-9-24)19-11-17(12-23(29)15-4-5-15)27-21-3-1-2-18(19)21/h1-2,6-7,10-11,15,28H,3-5,8-9,12,14H2
InChIKeyBOZOHNAYRBATGZ-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.02
Rot. Bonds8

About 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide

1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 157417241) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID157417241
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide
SMILESN#CC1(CS(=O)(=O)Nc2ccc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1
InChIInChI=1S/C24H22FN3O3S/c25-20-10-16(6-7-22(20)28-32(30,31)14-24(13-26)8-9-24)19-11-17(12-23(29)15-4-5-15)27-21-3-1-2-18(19)21/h1-2,6-7,10-11,15,28H,3-5,8-9,12,14H2
InChIKeyBOZOHNAYRBATGZ-UHFFFAOYSA-N
XLogP4.02
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide (CID 157417241) is 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide is N#CC1(CS(=O)(=O)Nc2ccc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2F)CC1.
What is the InChIKey of 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is BOZOHNAYRBATGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c25-20-10-16(6-7-22(20)28-32(30,31)14-24(13-26)8-9-24)19-11-17(12-23(29)15-4-5-15)27-21-3-1-2-18(19)21/h1-2,6-7,10-11,15,28H,3-5,8-9,12,14H2.
What are the key properties of 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide?
1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 451.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclopropyl)-N-[4-[2-(2-cyclopropyl-2-oxoethyl)-7H-cyclopenta[b]pyridin-4-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 157417241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).