3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine

C24H22ClF2N5O2 — CID 21111078

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc3[nH]cc(CN4CCOCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H22ClF2N5O2/c25-22-17(18(26)2-3-19(22)27)13-34-24-23(28)30-11-21(31-24)14-1-4-20-16(9-14)15(10-29-20)12-32-5-7-33-8-6-32/h1-4,9-11,29H,5-8,12-13H2,(H2,28,30)
InChIKeyLLSSUEOZTDWYKI-UHFFFAOYSA-N
MW485.92 g/mol
LogP4.55
Rot. Bonds6

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine (PubChem CID 21111078) has the molecular formula C24H22ClF2N5O2 and a molecular weight of 485.92 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
PubChem CID21111078
Molecular FormulaC24H22ClF2N5O2
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc3[nH]cc(CN4CCOCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C24H22ClF2N5O2/c25-22-17(18(26)2-3-19(22)27)13-34-24-23(28)30-11-21(31-24)14-1-4-20-16(9-14)15(10-29-20)12-32-5-7-33-8-6-32/h1-4,9-11,29H,5-8,12-13H2,(H2,28,30)
InChIKeyLLSSUEOZTDWYKI-UHFFFAOYSA-N
XLogP4.55
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine (CID 21111078) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine is Nc1ncc(-c2ccc3[nH]cc(CN4CCOCC4)c3c2)nc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
The InChIKey is LLSSUEOZTDWYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O2/c25-22-17(18(26)2-3-19(22)27)13-34-24-23(28)30-11-21(31-24)14-1-4-20-16(9-14)15(10-29-20)12-32-5-7-33-8-6-32/h1-4,9-11,29H,5-8,12-13H2,(H2,28,30).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine has a molecular weight of 485.92 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 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-[3-(morpholin-4-ylmethyl)-1H-indol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 21111078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).