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

C30H38F3N7O4S — CID 138638519

IUPAC3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCC1CCCN1CC1=C(c2ccc(OC)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)S1
InChIInChI=1S/C30H38F3N7O4S/c1-3-20-5-4-9-40(20)18-24-27(19-6-7-23(44-2)21(15-19)30(31,32)33)36-29(45-24)37-28(43)22-16-35-25(17-34-22)39-13-11-38(12-14-39)10-8-26(41)42/h6-7,15-17,20,29,36H,3-5,8-14,18H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyMIJJEHKDWPQVMH-UHFFFAOYSA-N
MW649.74 g/mol
LogP3.69
Rot. Bonds11

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

3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 138638519) has the molecular formula C30H38F3N7O4S and a molecular weight of 649.74 g/mol. Its IUPAC name is 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID138638519
Molecular FormulaC30H38F3N7O4S
Molecular Weight649.74 g/mol
Exact Mass649.27
IUPAC Name3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCCC1CCCN1CC1=C(c2ccc(OC)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)S1
InChIInChI=1S/C30H38F3N7O4S/c1-3-20-5-4-9-40(20)18-24-27(19-6-7-23(44-2)21(15-19)30(31,32)33)36-29(45-24)37-28(43)22-16-35-25(17-34-22)39-13-11-38(12-14-39)10-8-26(41)42/h6-7,15-17,20,29,36H,3-5,8-14,18H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyMIJJEHKDWPQVMH-UHFFFAOYSA-N
XLogP3.69
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 138638519) is 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CCC1CCCN1CC1=C(c2ccc(OC)c(C(F)(F)F)c2)NC(NC(=O)c2cnc(N3CCN(CCC(=O)O)CC3)cn2)S1.
What is the InChIKey of 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is MIJJEHKDWPQVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O4S/c1-3-20-5-4-9-40(20)18-24-27(19-6-7-23(44-2)21(15-19)30(31,32)33)36-29(45-24)37-28(43)22-16-35-25(17-34-22)39-13-11-38(12-14-39)10-8-26(41)42/h6-7,15-17,20,29,36H,3-5,8-14,18H2,1-2H3,(H,37,43)(H,41,42).
What are the key properties of 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 649.74 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 138638519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).