(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H18F3N5O — CID 69233019

IUPAC(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(F)cc(F)cc1N1CC2C(C1)C2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H18F3N5O/c20-10-2-16(22)13(5-24)17(3-10)26-8-14-15(9-26)19(14)25-6-18(28)27-7-11(21)1-12(27)4-23/h2-3,11-12,14-15,19,25H,1,6-9H2/t11-,12-,14?,15?,19?/m0/s1
InChIKeyOOUJXBPKJBAPMD-QRYOCNBASA-N
MW389.38 g/mol
LogP1.32
Rot. Bonds4

About (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 69233019) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID69233019
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(F)cc(F)cc1N1CC2C(C1)C2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C19H18F3N5O/c20-10-2-16(22)13(5-24)17(3-10)26-8-14-15(9-26)19(14)25-6-18(28)27-7-11(21)1-12(27)4-23/h2-3,11-12,14-15,19,25H,1,6-9H2/t11-,12-,14?,15?,19?/m0/s1
InChIKeyOOUJXBPKJBAPMD-QRYOCNBASA-N
XLogP1.32
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 69233019) is (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1c(F)cc(F)cc1N1CC2C(C1)C2NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is OOUJXBPKJBAPMD-QRYOCNBASA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-10-2-16(22)13(5-24)17(3-10)26-8-14-15(9-26)19(14)25-6-18(28)27-7-11(21)1-12(27)4-23/h2-3,11-12,14-15,19,25H,1,6-9H2/t11-,12-,14?,15?,19?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 389.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[3-(2-cyano-3,5-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 69233019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).