3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine

C24H24ClF2N5O — CID 21111077

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESCCN(CC)Cc1c[nH]c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)cc12
InChIInChI=1S/C24H24ClF2N5O/c1-3-32(4-2)12-15-10-29-20-8-5-14(9-16(15)20)21-11-30-23(28)24(31-21)33-13-17-18(26)6-7-19(27)22(17)25/h5-11,29H,3-4,12-13H2,1-2H3,(H2,28,30)
InChIKeyAYBJRGJWGQJPKE-UHFFFAOYSA-N
MW471.94 g/mol
LogP5.56
Rot. Bonds8

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine (PubChem CID 21111077) has the molecular formula C24H24ClF2N5O and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine
PubChem CID21111077
Molecular FormulaC24H24ClF2N5O
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESCCN(CC)Cc1c[nH]c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)cc12
InChIInChI=1S/C24H24ClF2N5O/c1-3-32(4-2)12-15-10-29-20-8-5-14(9-16(15)20)21-11-30-23(28)24(31-21)33-13-17-18(26)6-7-19(27)22(17)25/h5-11,29H,3-4,12-13H2,1-2H3,(H2,28,30)
InChIKeyAYBJRGJWGQJPKE-UHFFFAOYSA-N
XLogP5.56
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine (CID 21111077) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine is CCN(CC)Cc1c[nH]c2ccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)cc12.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine?
The InChIKey is AYBJRGJWGQJPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O/c1-3-32(4-2)12-15-10-29-20-8-5-14(9-16(15)20)21-11-30-23(28)24(31-21)33-13-17-18(26)6-7-19(27)22(17)25/h5-11,29H,3-4,12-13H2,1-2H3,(H2,28,30).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine has a molecular weight of 471.94 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(diethylaminomethyl)-1H-indol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 21111077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).