(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid

C24H27ClF3N5O5S — CID 10077116

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3=NCCN3)cn2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O3S.C2HF3O2/c1-32(30,31)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)22(29)28-20-13-26-18(12-27-20)21-24-8-9-25-21;3-2(4,5)1(6)7/h6-7,11-14,16H,2-5,8-10H2,1H3,(H,24,25)(H,27,28,29);(H,6,7)/t16-;/m1./s1
InChIKeyDCDGRFTXEZPCBG-PKLMIRHRSA-N
MW590.02 g/mol
LogP3.82
Rot. Bonds7

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 10077116) has the molecular formula C24H27ClF3N5O5S and a molecular weight of 590.02 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID10077116
Molecular FormulaC24H27ClF3N5O5S
Molecular Weight590.02 g/mol
Exact Mass589.14
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3=NCCN3)cn2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26ClN5O3S.C2HF3O2/c1-32(30,31)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)22(29)28-20-13-26-18(12-27-20)21-24-8-9-25-21;3-2(4,5)1(6)7/h6-7,11-14,16H,2-5,8-10H2,1H3,(H,24,25)(H,27,28,29);(H,6,7)/t16-;/m1./s1
InChIKeyDCDGRFTXEZPCBG-PKLMIRHRSA-N
XLogP3.82
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.02
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 10077116) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C3=NCCN3)cn2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DCDGRFTXEZPCBG-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H26ClN5O3S.C2HF3O2/c1-32(30,31)19-7-6-15(11-17(19)23)16(10-14-4-2-3-5-14)22(29)28-20-13-26-18(12-27-20)21-24-8-9-25-21;3-2(4,5)1(6)7/h6-7,11-14,16H,2-5,8-10H2,1H3,(H,24,25)(H,27,28,29);(H,6,7)/t16-;/m1./s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.02 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(4,5-dihydro-1H-imidazol-2-yl)pyrazin-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10077116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).