(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide

C23H22F6N4O — CID 143238650

IUPAC(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide
SMILESN#CC1(NC(=O)[C@H](CCCC(F)(F)c2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C23H22F6N4O/c24-16-8-6-15(7-9-16)19(23(27,28)29)32-17(20(34)33-21(14-30)11-12-21)4-3-10-22(25,26)18-5-1-2-13-31-18/h1-2,5-9,13,17,19,32H,3-4,10-12H2,(H,33,34)/t17-,19-/m0/s1
InChIKeyOYFXWPIIKFRQBD-HKUYNNGSSA-N
MW484.44 g/mol
LogP4.92
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide

(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide (PubChem CID 143238650) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide
PubChem CID143238650
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide
SMILESN#CC1(NC(=O)[C@H](CCCC(F)(F)c2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C23H22F6N4O/c24-16-8-6-15(7-9-16)19(23(27,28)29)32-17(20(34)33-21(14-30)11-12-21)4-3-10-22(25,26)18-5-1-2-13-31-18/h1-2,5-9,13,17,19,32H,3-4,10-12H2,(H,33,34)/t17-,19-/m0/s1
InChIKeyOYFXWPIIKFRQBD-HKUYNNGSSA-N
XLogP4.92
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide (CID 143238650) is (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide is N#CC1(NC(=O)[C@H](CCCC(F)(F)c2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?
The InChIKey is OYFXWPIIKFRQBD-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H22F6N4O/c24-16-8-6-15(7-9-16)19(23(27,28)29)32-17(20(34)33-21(14-30)11-12-21)4-3-10-22(25,26)18-5-1-2-13-31-18/h1-2,5-9,13,17,19,32H,3-4,10-12H2,(H,33,34)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide?
(2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide has a molecular weight of 484.44 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-6,6-difluoro-6-pyridin-2-yl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]hexanamide is sourced from PubChem (CID 143238650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).