(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C21H27F3N6O3 — CID 175899488

IUPAC(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cn[nH]c1)C2(C)C
InChIInChI=1S/C21H27F3N6O3/c1-19(2,3)15(29-18(33)21(22,23)24)17(32)30-9-11-13(20(11,4)5)14(30)16(31)28-12(6-25)10-7-26-27-8-10/h7-8,11-15H,9H2,1-5H3,(H,26,27)(H,28,31)(H,29,33)/t11-,12?,13-,14-,15+/m0/s1
InChIKeyAUGWNTPVGVFYOK-AILVEWFUSA-N
MW468.48 g/mol
LogP1.67
Rot. Bonds5

About (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 175899488) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID175899488
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cn[nH]c1)C2(C)C
InChIInChI=1S/C21H27F3N6O3/c1-19(2,3)15(29-18(33)21(22,23)24)17(32)30-9-11-13(20(11,4)5)14(30)16(31)28-12(6-25)10-7-26-27-8-10/h7-8,11-15H,9H2,1-5H3,(H,26,27)(H,28,31)(H,29,33)/t11-,12?,13-,14-,15+/m0/s1
InChIKeyAUGWNTPVGVFYOK-AILVEWFUSA-N
XLogP1.67
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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

N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
CID 72866841
(4,4-difluoropyrrolidin-2-yl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120351761
(4,4-difluoropyrrolidin-2-yl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 120351762
N-(cyclopropylmethyl)-2-[4-(3,3-difluorobutanoyl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]-2-oxoacetamide
CID 167795202
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]propanamide
CID 25280286
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[1-[3-(1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]propanamide
CID 25280288
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}propanamide
CID 45199830
8-methyl-2-propyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56890625
N,8-dimethyl-2-propyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56906288
(3R)-N,8-dimethyl-2-propyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95886067
(3S)-N,8-dimethyl-2-propyl-N-[2-(1H-pyrazol-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95886069
3,3-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]piperidine-2-carboxamide
CID 106212709

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899488) is (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cn[nH]c1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AUGWNTPVGVFYOK-AILVEWFUSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-19(2,3)15(29-18(33)21(22,23)24)17(32)30-9-11-13(20(11,4)5)14(30)16(31)28-12(6-25)10-7-26-27-8-10/h7-8,11-15H,9H2,1-5H3,(H,26,27)(H,28,31)(H,29,33)/t11-,12?,13-,14-,15+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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 468.48 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano(1H-pyrazol-4-yl)methyl]-3-[(2S)-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 175899488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).