(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H24F4N4O3 — CID 170036608

IUPAC(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C22H24F4N4O3/c1-4-13(9-27)28-18(31)17-15-14(21(15,2)3)10-30(17)19(32)16(29-20(33)22(24,25)26)11-5-7-12(23)8-6-11/h5-8,13-17H,4,10H2,1-3H3,(H,28,31)(H,29,33)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyXQLVAAJECUKBFN-WOYTXXSLSA-N
MW468.45 g/mol
LogP2.45
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170036608) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170036608
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC Name(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(F)cc1)C2(C)C
InChIInChI=1S/C22H24F4N4O3/c1-4-13(9-27)28-18(31)17-15-14(21(15,2)3)10-30(17)19(32)16(29-20(33)22(24,25)26)11-5-7-12(23)8-6-11/h5-8,13-17H,4,10H2,1-3H3,(H,28,31)(H,29,33)/t13-,14-,15-,16-,17-/m0/s1
InChIKeyXQLVAAJECUKBFN-WOYTXXSLSA-N
XLogP2.45
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194245
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[5,5,5-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701777
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163283243
(1R,2S,5S)-N-[(1S)-1-cyano-3-methylsulfanylpropyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171843242
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701816
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840466
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R,4R)-4-methyl-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-4,4-difluoro-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174069071
N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen
CID 170632488
(1S,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3,3-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631565
(1R,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631939
N-[(1S)-1-cyano-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933852
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840326

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170036608) is (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)c1ccc(F)cc1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XQLVAAJECUKBFN-WOYTXXSLSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c1-4-13(9-27)28-18(31)17-15-14(21(15,2)3)10-30(17)19(32)16(29-20(33)22(24,25)26)11-5-7-12(23)8-6-11/h5-8,13-17H,4,10H2,1-3H3,(H,28,31)(H,29,33)/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-cyanopropyl]-3-[(2S)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170036608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).