3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

C19H26FN5O2S — CID 118297864

IUPAC3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(S(N)(=O)=O)C1
InChIInChI=1S/C19H26FN5O2S/c20-15-3-1-14(2-4-15)17-11-18(17)23-16-5-9-24(10-6-16)19(7-8-21)12-25(13-19)28(22,26)27/h1-4,16-18,23H,5-7,9-13H2,(H2,22,26,27)/t17?,18-/m1/s1
InChIKeyGLXPUBZSNUMXBZ-QRWMCTBCSA-N
MW407.52 g/mol
LogP0.91
Rot. Bonds6

About 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide

3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (PubChem CID 118297864) has the molecular formula C19H26FN5O2S and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
PubChem CID118297864
Molecular FormulaC19H26FN5O2S
Molecular Weight407.52 g/mol
Exact Mass407.18
IUPAC Name3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(S(N)(=O)=O)C1
InChIInChI=1S/C19H26FN5O2S/c20-15-3-1-14(2-4-15)17-11-18(17)23-16-5-9-24(10-6-16)19(7-8-21)12-25(13-19)28(22,26)27/h1-4,16-18,23H,5-7,9-13H2,(H2,22,26,27)/t17?,18-/m1/s1
InChIKeyGLXPUBZSNUMXBZ-QRWMCTBCSA-N
XLogP0.91
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide with MolForge

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Related Compounds

US9994546, Example 101
CID 118297947
US9994546, Example 2
CID 118292235
US9994546, Example 49
CID 118292285
US9994546, Example 17
CID 118292291
US9994546, Example 16
CID 118292301
US9994546, Example 8
CID 118292305
US9994546, Example 3
CID 118292326
US9994546, Example 9
CID 118292328
US9994546, Example 1
CID 118292382
US9994546, Example 33
CID 118292405
US9994546, Example 26
CID 118292433
US9994546, Example 61
CID 118292439

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The IUPAC name of 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide (CID 118297864) is 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is N#CCC1(N2CCC(N[C@@H]3CC3c3ccc(F)cc3)CC2)CN(S(N)(=O)=O)C1.
What is the InChIKey of 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
The InChIKey is GLXPUBZSNUMXBZ-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H26FN5O2S/c20-15-3-1-14(2-4-15)17-11-18(17)23-16-5-9-24(10-6-16)19(7-8-21)12-25(13-19)28(22,26)27/h1-4,16-18,23H,5-7,9-13H2,(H2,22,26,27)/t17?,18-/m1/s1.
What are the key properties of 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide?
3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide has a molecular weight of 407.52 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[4-[[(1R)-2-(4-fluorophenyl)cyclopropyl]amino]piperidin-1-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 118297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).