1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C20H19F4N5O — CID 143423562

IUPAC1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CC3C(C2)C3NCC(=O)N2CC(F)CC2C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2
InChIKeyWBCJLZYNWBZUOD-UHFFFAOYSA-N
MW421.40 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 143423562) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID143423562
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(N2CC3C(C2)C3NCC(=O)N2CC(F)CC2C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2
InChIKeyWBCJLZYNWBZUOD-UHFFFAOYSA-N
XLogP2.06
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 143423562) is 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1ccc(N2CC3C(C2)C3NCC(=O)N2CC(F)CC2C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is WBCJLZYNWBZUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c21-12-4-13(6-26)29(8-12)18(30)7-27-19-14-9-28(10-15(14)19)17-2-1-11(5-25)3-16(17)20(22,23)24/h1-3,12-15,19,27H,4,7-10H2.
What are the key properties of 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 421.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[4-cyano-2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 143423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).