tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

C66H78ClN23O5 — CID 158791041

IUPACtert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
SMILESC[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.C[C@H]1CC[C@H](Nc2cc(C#N)ccn2)C1.N#Cc1ccnc(Cl)c1.NN=C/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C19H18N8O.C12H15N3.C11H14N4.C10H20N2O2.C8H8N4O2.C6H3ClN2/c1-13-8-15(24-18-9-14(10-20)6-7-21-18)11-26(13)19(28)16-4-2-3-5-17(16)27-23-12-22-25-27;1-9-2-3-11(6-9)15-12-7-10(8-13)4-5-14-12;1-8-4-10(7-14-8)15-11-5-9(6-12)2-3-13-11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4;9-10-5-11-12-7-4-2-1-3-6(7)8(13)14;7-6-3-5(4-8)1-2-9-6/h2-7,9,12-13,15H,8,11H2,1H3,(H,21,24);4-5,7,9,11H,2-3,6H2,1H3,(H,14,15);2-3,5,8,10,14H,4,7H2,1H3,(H,13,15);7-8H,5-6,11H2,1-4H3;1-5H,9H2,(H,13,14);1-3H/b;;;;10-5?,12-11+;/t13-,15-;9-,11-;8-,10-;7-,8-;;/m1011../s1
InChIKeyREVXFAKMNFHPDP-VYGLOMERSA-N
MW1308.96 g/mol
LogP9.63
Rot. Bonds11

About tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile

tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (PubChem CID 158791041) has the molecular formula C66H78ClN23O5 and a molecular weight of 1308.96 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
PubChem CID158791041
Molecular FormulaC66H78ClN23O5
Molecular Weight1308.96 g/mol
Exact Mass1307.62
IUPAC Nametert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
SMILESC[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.C[C@H]1CC[C@H](Nc2cc(C#N)ccn2)C1.N#Cc1ccnc(Cl)c1.NN=C/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C19H18N8O.C12H15N3.C11H14N4.C10H20N2O2.C8H8N4O2.C6H3ClN2/c1-13-8-15(24-18-9-14(10-20)6-7-21-18)11-26(13)19(28)16-4-2-3-5-17(16)27-23-12-22-25-27;1-9-2-3-11(6-9)15-12-7-10(8-13)4-5-14-12;1-8-4-10(7-14-8)15-11-5-9(6-12)2-3-13-11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4;9-10-5-11-12-7-4-2-1-3-6(7)8(13)14;7-6-3-5(4-8)1-2-9-6/h2-7,9,12-13,15H,8,11H2,1H3,(H,21,24);4-5,7,9,11H,2-3,6H2,1H3,(H,14,15);2-3,5,8,10,14H,4,7H2,1H3,(H,13,15);7-8H,5-6,11H2,1-4H3;1-5H,9H2,(H,13,14);1-3H/b;;;;10-5?,12-11+;/t13-,15-;9-,11-;8-,10-;7-,8-;;/m1011../s1
InChIKeyREVXFAKMNFHPDP-VYGLOMERSA-N
XLogP9.63
TPSA414.71 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001308.96
LogP ≤ 59.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate
CID 157198987
dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(4-cyano-2-pyridinyl)amino]-2-methylpiperidine-1-carboxylate;2-fluoropyridine-4-carbonitrile;hydride;2-[[(3R,6R)-6-methylpiperidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-4-carbonitrile;oxido formate;2-(tetrazol-2-yl)benzoic acid
CID 157467027
dicesium;benzyl (2R,5R)-5-amino-2-methylpiperidine-1-carboxylate;benzyl (2R,5R)-5-[(1,1-dimethyl-3-oxofuro[3,4-c]pyridin-4-yl)amino]-2-methylpiperidine-1-carboxylate;4-chloro-1,1-dimethylfuro[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;hydride;oxido formate;2-(tetrazol-2-yl)benzoic acid
CID 158038148
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid
CID 158364863
2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 159190863

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile (CID 158791041) is tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is C[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1.C[C@@H]1C[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.C[C@H]1CC[C@H](Nc2cc(C#N)ccn2)C1.N#Cc1ccnc(Cl)c1.NN=C/N=N/c1ccccc1C(=O)O.
What is the InChIKey of tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
The InChIKey is REVXFAKMNFHPDP-VYGLOMERSA-N. The full InChI is InChI=1S/C19H18N8O.C12H15N3.C11H14N4.C10H20N2O2.C8H8N4O2.C6H3ClN2/c1-13-8-15(24-18-9-14(10-20)6-7-21-18)11-26(13)19(28)16-4-2-3-5-17(16)27-23-12-22-25-27;1-9-2-3-11(6-9)15-12-7-10(8-13)4-5-14-12;1-8-4-10(7-14-8)15-11-5-9(6-12)2-3-13-11;1-7-5-8(11)6-12(7)9(13)14-10(2,3)4;9-10-5-11-12-7-4-2-1-3-6(7)8(13)14;7-6-3-5(4-8)1-2-9-6/h2-7,9,12-13,15H,8,11H2,1H3,(H,21,24);4-5,7,9,11H,2-3,6H2,1H3,(H,14,15);2-3,5,8,10,14H,4,7H2,1H3,(H,13,15);7-8H,5-6,11H2,1-4H3;1-5H,9H2,(H,13,14);1-3H/b;;;;10-5?,12-11+;/t13-,15-;9-,11-;8-,10-;7-,8-;;/m1011../s1.
What are the key properties of tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile?
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile has a molecular weight of 1308.96 g/mol, XLogP of 9.63, 11 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 158791041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).