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

C27H31ClFN3O2 — CID 58583267

IUPAC5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF
InChIInChI=1S/C27H31ClFN3O2/c1-4-22-25(20-12-11-18(33-3)16-21(20)28)30-23(5-2)27(31-22)32-26-19-10-7-6-9-17(19)15-24(26)34-14-8-13-29/h6-7,9-12,16,24,26H,4-5,8,13-15H2,1-3H3,(H,31,32)/t24-,26+/m0/s1
InChIKeyCEFFNDSRJRXXIA-AZGAKELHSA-N
MW484.02 g/mol
LogP6.38
Rot. Bonds10

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

5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (PubChem CID 58583267) has the molecular formula C27H31ClFN3O2 and a molecular weight of 484.02 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
PubChem CID58583267
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC Name5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF
InChIInChI=1S/C27H31ClFN3O2/c1-4-22-25(20-12-11-18(33-3)16-21(20)28)30-23(5-2)27(31-22)32-26-19-10-7-6-9-17(19)15-24(26)34-14-8-13-29/h6-7,9-12,16,24,26H,4-5,8,13-15H2,1-3H3,(H,31,32)/t24-,26+/m0/s1
InChIKeyCEFFNDSRJRXXIA-AZGAKELHSA-N
XLogP6.38
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (CID 58583267) is 5-(2-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-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-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is CCc1nc(-c2ccc(OC)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCCF.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The InChIKey is CEFFNDSRJRXXIA-AZGAKELHSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-4-22-25(20-12-11-18(33-3)16-21(20)28)30-23(5-2)27(31-22)32-26-19-10-7-6-9-17(19)15-24(26)34-14-8-13-29/h6-7,9-12,16,24,26H,4-5,8,13-15H2,1-3H3,(H,31,32)/t24-,26+/m0/s1.
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine has a molecular weight of 484.02 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-3,6-diethyl-N-[(1R,2S)-2-(3-fluoropropoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is sourced from PubChem (CID 58583267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).