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

C24H27F3N4O — CID 67298257

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1cc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)ccn1
InChIInChI=1S/C24H27F3N4O/c1-15(2)12-20(22(32)31-23(14-28)9-10-23)30-21(24(25,26)27)18-6-4-17(5-7-18)19-8-11-29-16(3)13-19/h4-8,11,13,15,20-21,30H,9-10,12H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyJHSUGQYPKKXYMG-SFTDATJTSA-N
MW444.50 g/mol
LogP4.84
Rot. Bonds8

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

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide (PubChem CID 67298257) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide
PubChem CID67298257
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1cc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)ccn1
InChIInChI=1S/C24H27F3N4O/c1-15(2)12-20(22(32)31-23(14-28)9-10-23)30-21(24(25,26)27)18-6-4-17(5-7-18)19-8-11-29-16(3)13-19/h4-8,11,13,15,20-21,30H,9-10,12H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyJHSUGQYPKKXYMG-SFTDATJTSA-N
XLogP4.84
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
N-(cyanomethyl)-4-methyl-2-[3-(pyridin-2-yl)phenyl]pentanamide
CID 10924832
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
1-(6-(4-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fluoro-4-methyl-1-oxopentan-2-ylamino)-2,2,2-trifluoroethyl)phenyl)pyridin-3-yl)cyclopropanecarboxamide
CID 46231381
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(5-(1-hydroxycyclopropyl)pyridin-2-yl)phenyl)ethylamino)pentanamide
CID 46231428
Butanamide, N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-3-methyl-2-((((2-pyridinylmethyl)amino)carbonyl)amino)-, (S-(R*,R*))-
CID 452983
[3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-(4-trifluoromethyl-phenyl)-propyl]-carbamic acid methyl ester
CID 10051215
[4-(3-Allylamino-3-phenyl-propionyl)-piperazin-1-yl]-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10069753

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-4-pyridinyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide (CID 67298257) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)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-4-pyridinyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide is Cc1cc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)ccn1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is JHSUGQYPKKXYMG-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-15(2)12-20(22(32)31-23(14-28)9-10-23)30-21(24(25,26)27)18-6-4-17(5-7-18)19-8-11-29-16(3)13-19/h4-8,11,13,15,20-21,30H,9-10,12H2,1-3H3,(H,31,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 444.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-4-pyridinyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 67298257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).