N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine

C26H30Cl2FN3O — CID 70951193

IUPACN-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@H]1CCC2C=CC=CC21OCCCF
InChIInChI=1S/C26H30Cl2FN3O/c1-3-21-24(19-11-10-18(27)16-20(19)28)30-22(4-2)25(31-21)32-23-12-9-17-8-5-6-13-26(17,23)33-15-7-14-29/h5-6,8,10-11,13,16-17,23H,3-4,7,9,12,14-15H2,1-2H3,(H,31,32)/t17?,23-,26?/m0/s1
InChIKeyMSYJDGZIKDKONX-SPYQMNCUSA-N
MW490.45 g/mol
LogP7.01
Rot. Bonds9

About N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine

N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine (PubChem CID 70951193) has the molecular formula C26H30Cl2FN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine.

Molecular Properties

Compound NameN-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine
PubChem CID70951193
Molecular FormulaC26H30Cl2FN3O
Molecular Weight490.45 g/mol
Exact Mass489.17
IUPAC NameN-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@H]1CCC2C=CC=CC21OCCCF
InChIInChI=1S/C26H30Cl2FN3O/c1-3-21-24(19-11-10-18(27)16-20(19)28)30-22(4-2)25(31-21)32-23-12-9-17-8-5-6-13-26(17,23)33-15-7-14-29/h5-6,8,10-11,13,16-17,23H,3-4,7,9,12,14-15H2,1-2H3,(H,31,32)/t17?,23-,26?/m0/s1
InChIKeyMSYJDGZIKDKONX-SPYQMNCUSA-N
XLogP7.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 57.01
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 N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine?
The IUPAC name of N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine (CID 70951193) is N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine.
What is the SMILES notation for N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine?
The canonical SMILES for N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@H]1CCC2C=CC=CC21OCCCF.
What is the InChIKey of N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine?
The InChIKey is MSYJDGZIKDKONX-SPYQMNCUSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O/c1-3-21-24(19-11-10-18(27)16-20(19)28)30-22(4-2)25(31-21)32-23-12-9-17-8-5-6-13-26(17,23)33-15-7-14-29/h5-6,8,10-11,13,16-17,23H,3-4,7,9,12,14-15H2,1-2H3,(H,31,32)/t17?,23-,26?/m0/s1.
What are the key properties of N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine?
N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine has a molecular weight of 490.45 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7a-(3-fluoropropoxy)-1,2,3,3a-tetrahydroinden-1-yl]-5-(2,4-dichlorophenyl)-3,6-diethylpyrazin-2-amine is sourced from PubChem (CID 70951193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).