5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine

C25H26Cl2FN3O3 — CID 58631228

IUPAC5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine
SMILESCOCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C25H26Cl2FN3O3/c1-32-13-20-23(18-8-7-16(26)12-19(18)27)29-21(14-33-2)25(30-20)31-24-17-6-4-3-5-15(17)11-22(24)34-10-9-28/h3-8,12,22,24H,9-11,13-14H2,1-2H3,(H,30,31)/t22-,24+/m0/s1
InChIKeyRMZLXBRTOSXFGY-LADGPHEKSA-N
MW506.41 g/mol
LogP5.81
Rot. Bonds10

About 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine

5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine (PubChem CID 58631228) has the molecular formula C25H26Cl2FN3O3 and a molecular weight of 506.41 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine
PubChem CID58631228
Molecular FormulaC25H26Cl2FN3O3
Molecular Weight506.41 g/mol
Exact Mass505.13
IUPAC Name5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine
SMILESCOCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C25H26Cl2FN3O3/c1-32-13-20-23(18-8-7-16(26)12-19(18)27)29-21(14-33-2)25(30-20)31-24-17-6-4-3-5-15(17)11-22(24)34-10-9-28/h3-8,12,22,24H,9-11,13-14H2,1-2H3,(H,30,31)/t22-,24+/m0/s1
InChIKeyRMZLXBRTOSXFGY-LADGPHEKSA-N
XLogP5.81
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine (CID 58631228) is 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine is COCc1nc(-c2ccc(Cl)cc2Cl)c(COC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine?
The InChIKey is RMZLXBRTOSXFGY-LADGPHEKSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O3/c1-32-13-20-23(18-8-7-16(26)12-19(18)27)29-21(14-33-2)25(30-20)31-24-17-6-4-3-5-15(17)11-22(24)34-10-9-28/h3-8,12,22,24H,9-11,13-14H2,1-2H3,(H,30,31)/t22-,24+/m0/s1.
What are the key properties of 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine?
5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine has a molecular weight of 506.41 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]-3,6-bis(methoxymethyl)pyrazin-2-amine is sourced from PubChem (CID 58631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).