1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile

C19H19F3N4O — CID 99778089

IUPAC1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C#N)n1C
InChIInChI=1S/C19H19F3N4O/c1-12-13(9-14(10-23)25(12)2)11-24-16-7-8-26(18(16)27)17-6-4-3-5-15(17)19(20,21)22/h3-6,9,16,24H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyOMJXMRNUIKSNFG-MRXNPFEDSA-N
MW376.38 g/mol
LogP3.12
Rot. Bonds4

About 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile (PubChem CID 99778089) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile
PubChem CID99778089
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CN[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C#N)n1C
InChIInChI=1S/C19H19F3N4O/c1-12-13(9-14(10-23)25(12)2)11-24-16-7-8-26(18(16)27)17-6-4-3-5-15(17)19(20,21)22/h3-6,9,16,24H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyOMJXMRNUIKSNFG-MRXNPFEDSA-N
XLogP3.12
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile (CID 99778089) is 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile is Cc1c(CN[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile?
The InChIKey is OMJXMRNUIKSNFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-12-13(9-14(10-23)25(12)2)11-24-16-7-8-26(18(16)27)17-6-4-3-5-15(17)19(20,21)22/h3-6,9,16,24H,7-8,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile has a molecular weight of 376.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 99778089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).