cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

C11H10ClF3N4 — CID 170625934

IUPACcis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
SMILESN#C[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C11H10ClF3N4/c12-10-17-5-7(11(13,14)15)9(19-10)18-8-3-1-2-6(8)4-16/h5-6,8H,1-3H2,(H,17,18,19)/t6-,8+/m1/s1
InChIKeyOHPXJFGJSPHHMP-SVRRBLITSA-N
MW290.68 g/mol
LogP3.25
Rot. Bonds2

About cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile (PubChem CID 170625934) has the molecular formula C11H10ClF3N4 and a molecular weight of 290.68 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
PubChem CID170625934
Molecular FormulaC11H10ClF3N4
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC Namecis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile
SMILESN#C[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C11H10ClF3N4/c12-10-17-5-7(11(13,14)15)9(19-10)18-8-3-1-2-6(8)4-16/h5-6,8H,1-3H2,(H,17,18,19)/t6-,8+/m1/s1
InChIKeyOHPXJFGJSPHHMP-SVRRBLITSA-N
XLogP3.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile (CID 170625934) is cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile is N#C[C@H]1CCC[C@@H]1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile?
The InChIKey is OHPXJFGJSPHHMP-SVRRBLITSA-N. The full InChI is InChI=1S/C11H10ClF3N4/c12-10-17-5-7(11(13,14)15)9(19-10)18-8-3-1-2-6(8)4-16/h5-6,8H,1-3H2,(H,17,18,19)/t6-,8+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile?
cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile has a molecular weight of 290.68 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 170625934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).