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

C23H25F3N4O — CID 67298648

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F3N4O/c1-15(2)13-19(21(31)30-22(14-27)9-10-22)29-20(23(24,25)26)18-5-3-16(4-6-18)17-7-11-28-12-8-17/h3-8,11-12,15,19-20,29H,9-10,13H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyOUWVHHLFXKKMNH-PMACEKPBSA-N
MW430.47 g/mol
LogP4.53
Rot. Bonds8

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

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide (PubChem CID 67298648) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
PubChem CID67298648
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H25F3N4O/c1-15(2)13-19(21(31)30-22(14-27)9-10-22)29-20(23(24,25)26)18-5-3-16(4-6-18)17-7-11-28-12-8-17/h3-8,11-12,15,19-20,29H,9-10,13H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyOUWVHHLFXKKMNH-PMACEKPBSA-N
XLogP4.53
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.53
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-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide (CID 67298648) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
The InChIKey is OUWVHHLFXKKMNH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-15(2)13-19(21(31)30-22(14-27)9-10-22)29-20(23(24,25)26)18-5-3-16(4-6-18)17-7-11-28-12-8-17/h3-8,11-12,15,19-20,29H,9-10,13H2,1-2H3,(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyridin-4-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 430.47 g/mol, XLogP of 4.53, 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-pyridin-4-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 67298648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).