(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H24F3N5O — CID 10111288

IUPAC(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)13-3-8-17(25-11-13)26-15-6-4-14(5-7-15)24-12-18(28)27-9-1-2-16(27)10-23/h3,8,11,14-16,24H,1-2,4-7,9,12H2,(H,25,26)/t14?,15?,16-/m0/s1
InChIKeyNTXLNAGKWGQECP-GPANFISMSA-N
MW395.43 g/mol
LogP2.93
Rot. Bonds5

About (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10111288) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10111288
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N5O/c20-19(21,22)13-3-8-17(25-11-13)26-15-6-4-14(5-7-15)24-12-18(28)27-9-1-2-16(27)10-23/h3,8,11,14-16,24H,1-2,4-7,9,12H2,(H,25,26)/t14?,15?,16-/m0/s1
InChIKeyNTXLNAGKWGQECP-GPANFISMSA-N
XLogP2.93
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10111288) is (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NTXLNAGKWGQECP-GPANFISMSA-N. The full InChI is InChI=1S/C19H24F3N5O/c20-19(21,22)13-3-8-17(25-11-13)26-15-6-4-14(5-7-15)24-12-18(28)27-9-1-2-16(27)10-23/h3,8,11,14-16,24H,1-2,4-7,9,12H2,(H,25,26)/t14?,15?,16-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 395.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10111288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).