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

C26H28Cl2FN3O — CID 58583369

IUPAC5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF
InChIInChI=1S/C26H28Cl2FN3O/c1-3-21-24(19-11-10-17(27)15-20(19)28)30-22(4-2)26(31-21)32-25-18-9-6-5-8-16(18)14-23(25)33-13-7-12-29/h5-6,8-11,15,23,25H,3-4,7,12-14H2,1-2H3,(H,31,32)/t23-,25+/m0/s1
InChIKeyBPRMHHFNAYDYTJ-UKILVPOCSA-N
MW488.43 g/mol
LogP7.03
Rot. Bonds9

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

5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (PubChem CID 58583369) has the molecular formula C26H28Cl2FN3O and a molecular weight of 488.43 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
PubChem CID58583369
Molecular FormulaC26H28Cl2FN3O
Molecular Weight488.43 g/mol
Exact Mass487.16
IUPAC Name5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF
InChIInChI=1S/C26H28Cl2FN3O/c1-3-21-24(19-11-10-17(27)15-20(19)28)30-22(4-2)26(31-21)32-25-18-9-6-5-8-16(18)14-23(25)33-13-7-12-29/h5-6,8-11,15,23,25H,3-4,7,12-14H2,1-2H3,(H,31,32)/t23-,25+/m0/s1
InChIKeyBPRMHHFNAYDYTJ-UKILVPOCSA-N
XLogP7.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The IUPAC name of 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (CID 58583369) is 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The canonical SMILES for 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF.
What is the InChIKey of 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The InChIKey is BPRMHHFNAYDYTJ-UKILVPOCSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O/c1-3-21-24(19-11-10-17(27)15-20(19)28)30-22(4-2)26(31-21)32-25-18-9-6-5-8-16(18)14-23(25)33-13-7-12-29/h5-6,8-11,15,23,25H,3-4,7,12-14H2,1-2H3,(H,31,32)/t23-,25+/m0/s1.
What are the key properties of 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine has a molecular weight of 488.43 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is sourced from PubChem (CID 58583369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).