(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C17H20ClF3N4O — CID 59715496

IUPAC(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Cl)nc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H20ClF3N4O/c1-10(2)7-12(15(26)25-16(9-22)5-6-16)24-14(17(19,20)21)11-3-4-13(18)23-8-11/h3-4,8,10,12,14,24H,5-7H2,1-2H3,(H,25,26)/t12-,14-/m0/s1
InChIKeyVIEQELXSGCPUDY-JSGCOSHPSA-N
MW388.82 g/mol
LogP3.52
Rot. Bonds7

About (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 59715496) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID59715496
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Cl)nc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C17H20ClF3N4O/c1-10(2)7-12(15(26)25-16(9-22)5-6-16)24-14(17(19,20)21)11-3-4-13(18)23-8-11/h3-4,8,10,12,14,24H,5-7H2,1-2H3,(H,25,26)/t12-,14-/m0/s1
InChIKeyVIEQELXSGCPUDY-JSGCOSHPSA-N
XLogP3.52
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 59715496) is (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Cl)nc1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is VIEQELXSGCPUDY-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c1-10(2)7-12(15(26)25-16(9-22)5-6-16)24-14(17(19,20)21)11-3-4-13(18)23-8-11/h3-4,8,10,12,14,24H,5-7H2,1-2H3,(H,25,26)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 388.82 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(6-chloro-3-pyridinyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 59715496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).