2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

C20H27FN4O2S — CID 118297947

IUPAC2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H27FN4O2S/c1-28(26,27)25-13-20(14-25,8-9-22)24-10-6-17(7-11-24)23-19-12-18(19)15-2-4-16(21)5-3-15/h2-5,17-19,23H,6-8,10-14H2,1H3/t18?,19-/m1/s1
InChIKeyBWGRVHGXZYCISM-MUMRKEEXSA-N
MW406.53 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 118297947) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
PubChem CID118297947
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C20H27FN4O2S/c1-28(26,27)25-13-20(14-25,8-9-22)24-10-6-17(7-11-24)23-19-12-18(19)15-2-4-16(21)5-3-15/h2-5,17-19,23H,6-8,10-14H2,1H3/t18?,19-/m1/s1
InChIKeyBWGRVHGXZYCISM-MUMRKEEXSA-N
XLogP1.66
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9994546, Example 102
CID 118297864
N-((4-fluoro-1-(methylsulfonyl) piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453455
US10300051, Example 4
CID 118290234
US9994546, Example 2
CID 118292235
US9994546, Example 49
CID 118292285
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328
US9994546, Example 33
CID 118292405
US9994546, Example 21
CID 118292422
US9994546, Example 61
CID 118292439

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 118297947) is 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is BWGRVHGXZYCISM-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-28(26,27)25-13-20(14-25,8-9-22)24-10-6-17(7-11-24)23-19-12-18(19)15-2-4-16(21)5-3-15/h2-5,17-19,23H,6-8,10-14H2,1H3/t18?,19-/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 406.53 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).