(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H33N7O3 — CID 174232770

IUPAC(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(-c3ccn[nH]3)c1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H33N7O3/c1-14(34)30-22(25(2,3)4)24(36)33-13-17-20(26(17,5)6)21(33)23(35)31-19(10-27)16-9-15(11-28-12-16)18-7-8-29-32-18/h7-9,11-12,17,19-22H,13H2,1-6H3,(H,29,32)(H,30,34)(H,31,35)/t17-,19?,20-,21-,22?/m0/s1
InChIKeyHBWOXDGWYXGIDJ-WRHBAFKPSA-N
MW491.60 g/mol
LogP2.19
Rot. Bonds6

About (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 174232770) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID174232770
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(-c3ccn[nH]3)c1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H33N7O3/c1-14(34)30-22(25(2,3)4)24(36)33-13-17-20(26(17,5)6)21(33)23(35)31-19(10-27)16-9-15(11-28-12-16)18-7-8-29-32-18/h7-9,11-12,17,19-22H,13H2,1-6H3,(H,29,32)(H,30,34)(H,31,35)/t17-,19?,20-,21-,22?/m0/s1
InChIKeyHBWOXDGWYXGIDJ-WRHBAFKPSA-N
XLogP2.19
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,5S)-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-(trifluoromethylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167451197
(1R,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyanoethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170285018
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(5-bromo-3-pyridinyl)-cyanomethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;formic acid
CID 175854413
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167398
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193492
(1R,2S,5S)-N-[cyano(1,2-oxazol-3-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 167521778
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828
3-(2-acetamido-3,3-dimethylbutanoyl)-N-[1-cyano-2-(4,4-dimethyl-2-oxocyclopentyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163819669
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[cyano(1,2-oxazol-3-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 175899592
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-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 169193665
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyridin-5-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 175899175
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-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 170166220

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 174232770) is (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc(-c3ccn[nH]3)c1)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HBWOXDGWYXGIDJ-WRHBAFKPSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-14(34)30-22(25(2,3)4)24(36)33-13-17-20(26(17,5)6)21(33)23(35)31-19(10-27)16-9-15(11-28-12-16)18-7-8-29-32-18/h7-9,11-12,17,19-22H,13H2,1-6H3,(H,29,32)(H,30,34)(H,31,35)/t17-,19?,20-,21-,22?/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-N-[cyano-[5-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 174232770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).