(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide

C24H27F3N4O — CID 67298726

IUPAC(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide
SMILESCc1ccc(-c2ccc([C@H](NC(=O)[C@H](CC(C)C)NC3(C#N)CC3)C(F)(F)F)cc2)cn1
InChIInChI=1S/C24H27F3N4O/c1-15(2)12-20(31-23(14-28)10-11-23)22(32)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-16(3)29-13-19/h4-9,13,15,20-21,31H,10-12H2,1-3H3,(H,30,32)/t20-,21-/m0/s1
InChIKeyMUQFXCRLBVFVNO-SFTDATJTSA-N
MW444.50 g/mol
LogP4.84
Rot. Bonds8

About (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide

(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide (PubChem CID 67298726) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide
PubChem CID67298726
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide
SMILESCc1ccc(-c2ccc([C@H](NC(=O)[C@H](CC(C)C)NC3(C#N)CC3)C(F)(F)F)cc2)cn1
InChIInChI=1S/C24H27F3N4O/c1-15(2)12-20(31-23(14-28)10-11-23)22(32)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-16(3)29-13-19/h4-9,13,15,20-21,31H,10-12H2,1-3H3,(H,30,32)/t20-,21-/m0/s1
InChIKeyMUQFXCRLBVFVNO-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-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide
CID 71245373
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide
CID 71245434
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide?
The IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide (CID 67298726) is (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide?
The canonical SMILES for (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide is Cc1ccc(-c2ccc([C@H](NC(=O)[C@H](CC(C)C)NC3(C#N)CC3)C(F)(F)F)cc2)cn1.
What is the InChIKey of (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide?
The InChIKey is MUQFXCRLBVFVNO-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-15(2)12-20(31-23(14-28)10-11-23)22(32)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-16(3)29-13-19/h4-9,13,15,20-21,31H,10-12H2,1-3H3,(H,30,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide?
(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]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)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide is sourced from PubChem (CID 67298726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).