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

C22H24F4N4OS — CID 46231380

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H24F4N4OS/c1-13-11-32-19(28-13)15-6-4-14(5-7-15)17(22(24,25)26)29-16(10-20(2,3)23)18(31)30-21(12-27)8-9-21/h4-7,11,16-17,29H,8-10H2,1-3H3,(H,30,31)/t16-,17-/m0/s1
InChIKeyIDTUWAYZIAVIOT-IRXDYDNUSA-N
MW468.52 g/mol
LogP4.99
Rot. Bonds8

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

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide (PubChem CID 46231380) has the molecular formula C22H24F4N4OS and a molecular weight of 468.52 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
PubChem CID46231380
Molecular FormulaC22H24F4N4OS
Molecular Weight468.52 g/mol
Exact Mass468.16
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide
SMILESCc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1
InChIInChI=1S/C22H24F4N4OS/c1-13-11-32-19(28-13)15-6-4-14(5-7-15)17(22(24,25)26)29-16(10-20(2,3)23)18(31)30-21(12-27)8-9-21/h4-7,11,16-17,29H,8-10H2,1-3H3,(H,30,31)/t16-,17-/m0/s1
InChIKeyIDTUWAYZIAVIOT-IRXDYDNUSA-N
XLogP4.99
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide (CID 46231380) is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide is Cc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
The InChIKey is IDTUWAYZIAVIOT-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24F4N4OS/c1-13-11-32-19(28-13)15-6-4-14(5-7-15)17(22(24,25)26)29-16(10-20(2,3)23)18(31)30-21(12-27)8-9-21/h4-7,11,16-17,29H,8-10H2,1-3H3,(H,30,31)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide has a molecular weight of 468.52 g/mol, XLogP of 4.99, 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-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 46231380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).