(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide

C22H25F3N4O2 — CID 67298238

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1nc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)co1
InChIInChI=1S/C22H25F3N4O2/c1-13(2)10-17(20(30)29-21(12-26)8-9-21)28-19(22(23,24)25)16-6-4-15(5-7-16)18-11-31-14(3)27-18/h4-7,11,13,17,19,28H,8-10H2,1-3H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyAVMGKRKCXWCFCC-HKUYNNGSSA-N
MW434.46 g/mol
LogP4.43
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 67298238) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide
PubChem CID67298238
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1nc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)co1
InChIInChI=1S/C22H25F3N4O2/c1-13(2)10-17(20(30)29-21(12-26)8-9-21)28-19(22(23,24)25)16-6-4-15(5-7-16)18-11-31-14(3)27-18/h4-7,11,13,17,19,28H,8-10H2,1-3H3,(H,29,30)/t17-,19-/m0/s1
InChIKeyAVMGKRKCXWCFCC-HKUYNNGSSA-N
XLogP4.43
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide (CID 67298238) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide is Cc1nc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)co1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is AVMGKRKCXWCFCC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13(2)10-17(20(30)29-21(12-26)8-9-21)28-19(22(23,24)25)16-6-4-15(5-7-16)18-11-31-14(3)27-18/h4-7,11,13,17,19,28H,8-10H2,1-3H3,(H,29,30)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 434.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 67298238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).