3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

C11H14F3N5S — CID 103383020

IUPAC3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5S/c12-11(13,14)6-19-2-1-7(5-19)4-17-10-8(3-15)9(16)18-20-10/h7,17H,1-2,4-6H2,(H2,16,18)
InChIKeyLIKIZEPWVKJDOQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 103383020) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID103383020
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC Name3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H14F3N5S/c12-11(13,14)6-19-2-1-7(5-19)4-17-10-8(3-15)9(16)18-20-10/h7,17H,1-2,4-6H2,(H2,16,18)
InChIKeyLIKIZEPWVKJDOQ-UHFFFAOYSA-N
XLogP1.89
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (CID 103383020) is 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is LIKIZEPWVKJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c12-11(13,14)6-19-2-1-7(5-19)4-17-10-8(3-15)9(16)18-20-10/h7,17H,1-2,4-6H2,(H2,16,18).
What are the key properties of 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 305.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 103383020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).