(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H23F3N6O — CID 70058517

IUPAC(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)15-7-8-23-17(26-15)25-13-5-3-12(4-6-13)24-11-16(28)27-9-1-2-14(27)10-22/h7-8,12-14,24H,1-6,9,11H2,(H,23,25,26)/t12?,13?,14-/m0/s1
InChIKeyMSJBZCMFTQLIMD-RUXDESIVSA-N
MW396.42 g/mol
LogP2.32
Rot. Bonds5

About (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70058517) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID70058517
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H23F3N6O/c19-18(20,21)15-7-8-23-17(26-15)25-13-5-3-12(4-6-13)24-11-16(28)27-9-1-2-14(27)10-22/h7-8,12-14,24H,1-6,9,11H2,(H,23,25,26)/t12?,13?,14-/m0/s1
InChIKeyMSJBZCMFTQLIMD-RUXDESIVSA-N
XLogP2.32
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 10132772
(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69157346
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
N-[[(1R,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11655491
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
(2S)-1-[2-[[1-(azocin-2-yl)piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 163410580
(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69157915

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 70058517) is (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MSJBZCMFTQLIMD-RUXDESIVSA-N. The full InChI is InChI=1S/C18H23F3N6O/c19-18(20,21)15-7-8-23-17(26-15)25-13-5-3-12(4-6-13)24-11-16(28)27-9-1-2-14(27)10-22/h7-8,12-14,24H,1-6,9,11H2,(H,23,25,26)/t12?,13?,14-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 396.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70058517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).