N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide

C24H27FN4O3S — CID 58508976

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc3c(cc2F)C=CC3)CC1
InChIInChI=1S/C24H27FN4O3S/c1-17-7-11-29(12-8-17)24(30)22(9-13-28-10-3-6-20(28)16-26)27-33(31,32)23-15-19-5-2-4-18(19)14-21(23)25/h2-4,6,10,14-15,17,22,27H,5,7-9,11-13H2,1H3
InChIKeyAJQWOFXUKFWNFS-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.06
Rot. Bonds7

About N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide (PubChem CID 58508976) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide
PubChem CID58508976
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc3c(cc2F)C=CC3)CC1
InChIInChI=1S/C24H27FN4O3S/c1-17-7-11-29(12-8-17)24(30)22(9-13-28-10-3-6-20(28)16-26)27-33(31,32)23-15-19-5-2-4-18(19)14-21(23)25/h2-4,6,10,14-15,17,22,27H,5,7-9,11-13H2,1H3
InChIKeyAJQWOFXUKFWNFS-UHFFFAOYSA-N
XLogP3.06
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide (CID 58508976) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc3c(cc2F)C=CC3)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide?
The InChIKey is AJQWOFXUKFWNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-17-7-11-29(12-8-17)24(30)22(9-13-28-10-3-6-20(28)16-26)27-33(31,32)23-15-19-5-2-4-18(19)14-21(23)25/h2-4,6,10,14-15,17,22,27H,5,7-9,11-13H2,1H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide has a molecular weight of 470.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-6-fluoro-3H-indene-5-sulfonamide is sourced from PubChem (CID 58508976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).