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

C24H27F3N4O — CID 67298063

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ncccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N4O/c1-15(2)13-20(22(32)31-23(14-28)10-11-23)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-12-29-16(19)3/h4-9,12,15,20-21,30H,10-11,13H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyPWTQMKZATCXTRP-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-3-pyridinyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide (PubChem CID 67298063) 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-3-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-3-pyridinyl)phenyl]ethyl]amino]pentanamide
PubChem CID67298063
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-3-pyridinyl)phenyl]ethyl]amino]pentanamide
SMILESCc1ncccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1
InChIInChI=1S/C24H27F3N4O/c1-15(2)13-20(22(32)31-23(14-28)10-11-23)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-12-29-16(19)3/h4-9,12,15,20-21,30H,10-11,13H2,1-3H3,(H,31,32)/t20-,21-/m0/s1
InChIKeyPWTQMKZATCXTRP-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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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-3-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-3-pyridinyl)phenyl]ethyl]amino]pentanamide (CID 67298063) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-3-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-3-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-3-pyridinyl)phenyl]ethyl]amino]pentanamide is Cc1ncccc1-c1ccc([C@H](N[C@@H](CC(C)C)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is PWTQMKZATCXTRP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-15(2)13-20(22(32)31-23(14-28)10-11-23)30-21(24(25,26)27)18-8-6-17(7-9-18)19-5-4-12-29-16(19)3/h4-9,12,15,20-21,30H,10-11,13H2,1-3H3,(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-3-pyridinyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methyl-3-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-3-pyridinyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 67298063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).