N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide

C30H35FN4O5S — CID 171082378

IUPACN-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2cccc(CCCOC3CCNCC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C30H35FN4O5S/c1-3-41(37,38)34-21-9-10-26(24(18-21)25-19-35(2)30(36)29-23(25)13-16-33-29)40-27-8-4-6-20(28(27)31)7-5-17-39-22-11-14-32-15-12-22/h4,6,8-10,13,16,18-19,22,32-34H,3,5,7,11-12,14-15,17H2,1-2H3
InChIKeyAETAYRHAIGTAAQ-UHFFFAOYSA-N
MW582.70 g/mol
LogP4.93
Rot. Bonds11

About N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide

N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide (PubChem CID 171082378) has the molecular formula C30H35FN4O5S and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
PubChem CID171082378
Molecular FormulaC30H35FN4O5S
Molecular Weight582.70 g/mol
Exact Mass582.23
IUPAC NameN-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2cccc(CCCOC3CCNCC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C30H35FN4O5S/c1-3-41(37,38)34-21-9-10-26(24(18-21)25-19-35(2)30(36)29-23(25)13-16-33-29)40-27-8-4-6-20(28(27)31)7-5-17-39-22-11-14-32-15-12-22/h4,6,8-10,13,16,18-19,22,32-34H,3,5,7,11-12,14-15,17H2,1-2H3
InChIKeyAETAYRHAIGTAAQ-UHFFFAOYSA-N
XLogP4.93
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide (CID 171082378) is N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2cccc(CCCOC3CCNCC3)c2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is AETAYRHAIGTAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5S/c1-3-41(37,38)34-21-9-10-26(24(18-21)25-19-35(2)30(36)29-23(25)13-16-33-29)40-27-8-4-6-20(28(27)31)7-5-17-39-22-11-14-32-15-12-22/h4,6,8-10,13,16,18-19,22,32-34H,3,5,7,11-12,14-15,17H2,1-2H3.
What are the key properties of N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide?
N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 582.70 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-3-(3-piperidin-4-yloxypropyl)phenoxy]-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 171082378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).