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

C24H26F4N4O — CID 67298340

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cn1
InChIInChI=1S/C24H26F4N4O/c1-15-4-5-18(13-30-15)16-6-8-17(9-7-16)20(24(26,27)28)31-19(12-22(2,3)25)21(33)32-23(14-29)10-11-23/h4-9,13,19-20,31H,10-12H2,1-3H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyFYHKWLRJQWYUFL-PMACEKPBSA-N
MW462.49 g/mol
LogP4.93
Rot. Bonds8

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

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide (PubChem CID 67298340) has the molecular formula C24H26F4N4O and a molecular weight of 462.49 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
PubChem CID67298340
Molecular FormulaC24H26F4N4O
Molecular Weight462.49 g/mol
Exact Mass462.20
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cn1
InChIInChI=1S/C24H26F4N4O/c1-15-4-5-18(13-30-15)16-6-8-17(9-7-16)20(24(26,27)28)31-19(12-22(2,3)25)21(33)32-23(14-29)10-11-23/h4-9,13,19-20,31H,10-12H2,1-3H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyFYHKWLRJQWYUFL-PMACEKPBSA-N
XLogP4.93
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

UR-12460
CID 9889404
(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
(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
(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
N-(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-acetamide
CID 10001344
[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
{4-[2-(Benzhydryl-amino)-acetyl]-piperazin-1-yl}-(2-ethyl-pyridin-3-yl)-acetonitrile
CID 10072622

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-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide (CID 67298340) is (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide is Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)cn1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is FYHKWLRJQWYUFL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26F4N4O/c1-15-4-5-18(13-30-15)16-6-8-17(9-7-16)20(24(26,27)28)31-19(12-22(2,3)25)21(33)32-23(14-29)10-11-23/h4-9,13,19-20,31H,10-12H2,1-3H3,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 462.49 g/mol, XLogP of 4.93, 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-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 67298340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).