ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C27H29F3N6O3S — CID 118630461

IUPACethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCCC5)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C27H29F3N6O3S/c1-2-39-25(38)17-7-11-36(12-8-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-40-26)18-5-6-22(35-9-3-4-10-35)19(13-18)27(28,29)30/h5-6,13-17H,2-4,7-12H2,1H3,(H,33,34,37)
InChIKeyFVVBZMISEQHBKX-UHFFFAOYSA-N
MW574.63 g/mol
LogP5.25
Rot. Bonds7

About ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630461) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118630461
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC Nameethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCCC5)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C27H29F3N6O3S/c1-2-39-25(38)17-7-11-36(12-8-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-40-26)18-5-6-22(35-9-3-4-10-35)19(13-18)27(28,29)30/h5-6,13-17H,2-4,7-12H2,1H3,(H,33,34,37)
InChIKeyFVVBZMISEQHBKX-UHFFFAOYSA-N
XLogP5.25
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630461) is ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCCC5)c(C(F)(F)F)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is FVVBZMISEQHBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c1-2-39-25(38)17-7-11-36(12-8-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-40-26)18-5-6-22(35-9-3-4-10-35)19(13-18)27(28,29)30/h5-6,13-17H,2-4,7-12H2,1H3,(H,33,34,37).
What are the key properties of ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 574.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).