3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine

C24H22ClF2N5O — CID 21111081

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine
SMILESCn1cc(N2CCCC2)c2cc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)ccc21
InChIInChI=1S/C24H22ClF2N5O/c1-31-12-21(32-8-2-3-9-32)15-10-14(4-7-20(15)31)19-11-29-23(28)24(30-19)33-13-16-17(26)5-6-18(27)22(16)25/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,28,29)
InChIKeyFPXQWPIIESHXEF-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.33
Rot. Bonds5

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine (PubChem CID 21111081) has the molecular formula C24H22ClF2N5O and a molecular weight of 469.92 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine
PubChem CID21111081
Molecular FormulaC24H22ClF2N5O
Molecular Weight469.92 g/mol
Exact Mass469.15
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine
SMILESCn1cc(N2CCCC2)c2cc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)ccc21
InChIInChI=1S/C24H22ClF2N5O/c1-31-12-21(32-8-2-3-9-32)15-10-14(4-7-20(15)31)19-11-29-23(28)24(30-19)33-13-16-17(26)5-6-18(27)22(16)25/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,28,29)
InChIKeyFPXQWPIIESHXEF-UHFFFAOYSA-N
XLogP5.33
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine (CID 21111081) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine is Cn1cc(N2CCCC2)c2cc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)ccc21.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine?
The InChIKey is FPXQWPIIESHXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O/c1-31-12-21(32-8-2-3-9-32)15-10-14(4-7-20(15)31)19-11-29-23(28)24(30-19)33-13-16-17(26)5-6-18(27)22(16)25/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,28,29).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine has a molecular weight of 469.92 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-(1-methyl-3-pyrrolidin-1-ylindol-5-yl)pyrazin-2-amine is sourced from PubChem (CID 21111081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).