(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C21H20F4N4O3S — CID 11155952

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H20F4N4O3S/c22-15-6-4-14(5-7-15)18(21(23,24)25)28-17(19(30)29-20(13-26)8-9-20)12-33(31,32)11-16-3-1-2-10-27-16/h1-7,10,17-18,28H,8-9,11-12H2,(H,29,30)/t17-,18-/m0/s1
InChIKeySMGDIIHNDDUAAI-ROUUACIJSA-N
MW484.48 g/mol
LogP2.57
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 11155952) has the molecular formula C21H20F4N4O3S and a molecular weight of 484.48 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID11155952
Molecular FormulaC21H20F4N4O3S
Molecular Weight484.48 g/mol
Exact Mass484.12
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C21H20F4N4O3S/c22-15-6-4-14(5-7-15)18(21(23,24)25)28-17(19(30)29-20(13-26)8-9-20)12-33(31,32)11-16-3-1-2-10-27-16/h1-7,10,17-18,28H,8-9,11-12H2,(H,29,30)/t17-,18-/m0/s1
InChIKeySMGDIIHNDDUAAI-ROUUACIJSA-N
XLogP2.57
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 11155952) is (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)Cc2ccccn2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is SMGDIIHNDDUAAI-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20F4N4O3S/c22-15-6-4-14(5-7-15)18(21(23,24)25)28-17(19(30)29-20(13-26)8-9-20)12-33(31,32)11-16-3-1-2-10-27-16/h1-7,10,17-18,28H,8-9,11-12H2,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 484.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 11155952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).