2-[4-[5-[[4-[4-fluoro-3-(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

C27H31F4N7O3S — CID 138639523

IUPAC2-[4-[5-[[4-[4-fluoro-3-(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
SMILESCC1CCCN1CC1=C(c2ccc(F)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)S1
InChIInChI=1S/C27H31F4N7O3S/c1-16-3-2-6-38(16)14-21-24(17-4-5-19(28)18(11-17)27(29,30)31)34-26(42-21)35-25(41)20-12-33-22(13-32-20)37-9-7-36(8-10-37)15-23(39)40/h4-5,11-13,16,26,34H,2-3,6-10,14-15H2,1H3,(H,35,41)(H,39,40)
InChIKeyVYAPYDBCPASBCG-UHFFFAOYSA-N
MW609.65 g/mol
LogP3.04
Rot. Bonds8

About 2-[4-[5-[[4-[4-fluoro-3-(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-[4-fluoro-3-(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 138639523) has the molecular formula C27H31F4N7O3S and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-[4-[5-[[4-[4-fluoro-3-(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-[4-fluoro-3-(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 CID138639523
Molecular FormulaC27H31F4N7O3S
Molecular Weight609.65 g/mol
Exact Mass609.21
IUPAC Name2-[4-[5-[[4-[4-fluoro-3-(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
SMILESCC1CCCN1CC1=C(c2ccc(F)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)S1
InChIInChI=1S/C27H31F4N7O3S/c1-16-3-2-6-38(16)14-21-24(17-4-5-19(28)18(11-17)27(29,30)31)34-26(42-21)35-25(41)20-12-33-22(13-32-20)37-9-7-36(8-10-37)15-23(39)40/h4-5,11-13,16,26,34H,2-3,6-10,14-15H2,1H3,(H,35,41)(H,39,40)
InChIKeyVYAPYDBCPASBCG-UHFFFAOYSA-N
XLogP3.04
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[[4-[4-fluoro-3-(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-[4-fluoro-3-(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-[4-fluoro-3-(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 138639523) is 2-[4-[5-[[4-[4-fluoro-3-(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-[4-fluoro-3-(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-[4-fluoro-3-(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 CC1CCCN1CC1=C(c2ccc(F)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CC(=O)O)CC3)cn2)S1.
What is the InChIKey of 2-[4-[5-[[4-[4-fluoro-3-(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 VYAPYDBCPASBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7O3S/c1-16-3-2-6-38(16)14-21-24(17-4-5-19(28)18(11-17)27(29,30)31)34-26(42-21)35-25(41)20-12-33-22(13-32-20)37-9-7-36(8-10-37)15-23(39)40/h4-5,11-13,16,26,34H,2-3,6-10,14-15H2,1H3,(H,35,41)(H,39,40).
What are the key properties of 2-[4-[5-[[4-[4-fluoro-3-(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-[4-fluoro-3-(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 609.65 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[4-fluoro-3-(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 138639523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).