N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H28F3N5O3 — CID 167522339

IUPACN-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)c1cccnc1)C2(C)C
InChIInChI=1S/C23H28F3N5O3/c1-21(2,3)17(30-20(34)23(24,25)26)19(33)31-11-13-15(22(13,4)5)16(31)18(32)29-14(9-27)12-7-6-8-28-10-12/h6-8,10,13-17H,11H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyHKECMVJAAYIYQO-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.34
Rot. Bonds5

About N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522339) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167522339
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC NameN-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)c1cccnc1)C2(C)C
InChIInChI=1S/C23H28F3N5O3/c1-21(2,3)17(30-20(34)23(24,25)26)19(33)31-11-13-15(22(13,4)5)16(31)18(32)29-14(9-27)12-7-6-8-28-10-12/h6-8,10,13-17H,11H2,1-5H3,(H,29,32)(H,30,34)
InChIKeyHKECMVJAAYIYQO-UHFFFAOYSA-N
XLogP2.34
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-1-methyl-N-[(1S)-1-[4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide
CID 145964467
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(3-pyridin-3-ylpropyl)pyrrolidine-2-carboxamide
CID 9798937
(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-(pyridin-3-yl)cyclohexyl)butan-1-one
CID 11674721
deamino-3Pal-Val-Pro-DL-Val-CF2CF3
CID 44360270
N-[[6-(4,4,4-trifluorobutanoyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118621308
US11351149, Example 90
CID 163283326
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide
CID 16187813
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(pyridin-3-yl)cyclopropyl]butanamide
CID 44565537
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide
CID 57401197
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566967
2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 164611191

Frequently Asked Questions

What is the IUPAC name of N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522339) is N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)c1cccnc1)C2(C)C.
What is the InChIKey of N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HKECMVJAAYIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-21(2,3)17(30-20(34)23(24,25)26)19(33)31-11-13-15(22(13,4)5)16(31)18(32)29-14(9-27)12-7-6-8-28-10-12/h6-8,10,13-17H,11H2,1-5H3,(H,29,32)(H,30,34).
What are the key properties of N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).