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

C18H23F3N6O — CID 18460890

IUPAC1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=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)
InChIKeyMSJBZCMFTQLIMD-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.32
Rot. Bonds5

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

1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 18460890) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID18460890
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=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)
InChIKeyMSJBZCMFTQLIMD-UHFFFAOYSA-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 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 18460890) is 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNC1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MSJBZCMFTQLIMD-UHFFFAOYSA-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).
What are the key properties of 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
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 1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 18460890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).