2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

C28H33F4N7O4S — CID 129016332

IUPAC2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
SMILESCOc1c(F)cc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C28H33F4N7O4S/c1-16-4-3-5-39(16)14-21-24(17-10-18(28(30,31)32)25(43-2)19(29)11-17)35-27(44-21)36-26(42)20-12-34-22(13-33-20)38-8-6-37(7-9-38)15-23(40)41/h10-13,16,27,35H,3-9,14-15H2,1-2H3,(H,36,42)(H,40,41)
InChIKeyLPEVJKRJBNFSPL-UHFFFAOYSA-N
MW639.68 g/mol
LogP3.05
Rot. Bonds9

About 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 129016332) has the molecular formula C28H33F4N7O4S and a molecular weight of 639.68 g/mol. Its IUPAC name is 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
PubChem CID129016332
Molecular FormulaC28H33F4N7O4S
Molecular Weight639.68 g/mol
Exact Mass639.23
IUPAC Name2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
SMILESCOc1c(F)cc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C28H33F4N7O4S/c1-16-4-3-5-39(16)14-21-24(17-10-18(28(30,31)32)25(43-2)19(29)11-17)35-27(44-21)36-26(42)20-12-34-22(13-33-20)38-8-6-37(7-9-38)15-23(40)41/h10-13,16,27,35H,3-9,14-15H2,1-2H3,(H,36,42)(H,40,41)
InChIKeyLPEVJKRJBNFSPL-UHFFFAOYSA-N
XLogP3.05
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid (CID 129016332) is 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is COc1c(F)cc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CC(=O)O)CC4)cn3)N2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is LPEVJKRJBNFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O4S/c1-16-4-3-5-39(16)14-21-24(17-10-18(28(30,31)32)25(43-2)19(29)11-17)35-27(44-21)36-26(42)20-12-34-22(13-33-20)38-8-6-37(7-9-38)15-23(40)41/h10-13,16,27,35H,3-9,14-15H2,1-2H3,(H,36,42)(H,40,41).
What are the key properties of 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 639.68 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 129016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).