N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide

About N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide

N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide (PubChem CID 58886543) has the molecular formula C25H27Cl2FN4O4S and a molecular weight of 569.49 g/mol. Its IUPAC name is N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name	N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide
PubChem CID	58886543
Molecular Formula	C25H27Cl2FN4O4S
Molecular Weight	569.49 g/mol
Exact Mass	568.11
IUPAC Name	N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide
SMILES	CC(Oc1cc(-c2ccc(NS(=O)(=O)CCN3CC[C@@H](O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChI	InChI=1S/C25H27Cl2FN4O4S/c1-15(23-20(26)6-7-21(28)24(23)27)36-22-12-17(13-30-25(22)29)16-2-4-18(5-3-16)31-37(34,35)11-10-32-9-8-19(33)14-32/h2-7,12-13,15,19,31,33H,8-11,14H2,1H3,(H2,29,30)/t15?,19-/m1/s1
InChIKey	NELDFWUWIAVGIZ-XCWJXAQQSA-N
XLogP	4.72
TPSA	117.78 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide?

The IUPAC name of N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide (CID 58886543) is N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide.

What is the SMILES notation for N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide?

The canonical SMILES for N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide is CC(Oc1cc(-c2ccc(NS(=O)(=O)CCN3CC[C@@H](O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide?

The InChIKey is NELDFWUWIAVGIZ-XCWJXAQQSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O4S/c1-15(23-20(26)6-7-21(28)24(23)27)36-22-12-17(13-30-25(22)29)16-2-4-18(5-3-16)31-37(34,35)11-10-32-9-8-19(33)14-32/h2-7,12-13,15,19,31,33H,8-11,14H2,1H3,(H2,29,30)/t15?,19-/m1/s1.

What are the key properties of N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide?

N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide has a molecular weight of 569.49 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 58886543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).