N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

C24H26ClF2N5O3S — CID 58885744

IUPACN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H26ClF2N5O3S/c1-15(21-18(26)8-9-19(27)22(21)25)35-24-23(28)29-14-20(30-24)16-4-6-17(7-5-16)31-36(33,34)13-12-32-10-2-3-11-32/h4-9,14-15,31H,2-3,10-13H2,1H3,(H2,28,29)
InChIKeyASEPRWGQDDTXTL-UHFFFAOYSA-N
MW538.02 g/mol
LogP4.63
Rot. Bonds9

About N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (PubChem CID 58885744) has the molecular formula C24H26ClF2N5O3S and a molecular weight of 538.02 g/mol. Its IUPAC name is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
PubChem CID58885744
Molecular FormulaC24H26ClF2N5O3S
Molecular Weight538.02 g/mol
Exact Mass537.14
IUPAC NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H26ClF2N5O3S/c1-15(21-18(26)8-9-19(27)22(21)25)35-24-23(28)29-14-20(30-24)16-4-6-17(7-5-16)31-36(33,34)13-12-32-10-2-3-11-32/h4-9,14-15,31H,2-3,10-13H2,1H3,(H2,28,29)
InChIKeyASEPRWGQDDTXTL-UHFFFAOYSA-N
XLogP4.63
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (CID 58885744) is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.
What is the SMILES notation for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The canonical SMILES for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is CC(Oc1nc(-c2ccc(NS(=O)(=O)CCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The InChIKey is ASEPRWGQDDTXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O3S/c1-15(21-18(26)8-9-19(27)22(21)25)35-24-23(28)29-14-20(30-24)16-4-6-17(7-5-16)31-36(33,34)13-12-32-10-2-3-11-32/h4-9,14-15,31H,2-3,10-13H2,1H3,(H2,28,29).
What are the key properties of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide has a molecular weight of 538.02 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is sourced from PubChem (CID 58885744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).