4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C19H18F3N5O — CID 11494817

IUPAC4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN[C@H]2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)16-10-14(26-17(11-23)27-16)5-2-7-24-15-6-8-25-18(15)28/h1,3-4,9-10,15,24H,2,5-8H2,(H,25,28)/t15-/m0/s1
InChIKeyGUNVTSUJUXLZHU-HNNXBMFYSA-N
MW389.38 g/mol
LogP2.44
Rot. Bonds6

About 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 11494817) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID11494817
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCCN[C@H]2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)16-10-14(26-17(11-23)27-16)5-2-7-24-15-6-8-25-18(15)28/h1,3-4,9-10,15,24H,2,5-8H2,(H,25,28)/t15-/m0/s1
InChIKeyGUNVTSUJUXLZHU-HNNXBMFYSA-N
XLogP2.44
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 11494817) is 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCCN[C@H]2CCNC2=O)cc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is GUNVTSUJUXLZHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)16-10-14(26-17(11-23)27-16)5-2-7-24-15-6-8-25-18(15)28/h1,3-4,9-10,15,24H,2,5-8H2,(H,25,28)/t15-/m0/s1.
What are the key properties of 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 389.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3S)-2-oxopyrrolidin-3-yl]amino]propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11494817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).