1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C52H59BrCl2N16O4 — CID 167636213

IUPAC1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCC(=O)Nc1cccc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)cc32)n1.CC(=O)Nc1cccc(Br)n1.CN[C@@H]1CCCC[C@H]1NC.N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc3cn[nH]c3cc1Cl)C2
InChIInChI=1S/C22H20ClN7O2.C15H14ClN5O.C8H18N2.C7H7BrN2O/c1-12(31)26-20-3-2-4-21(28-20)30-19-9-16(23)15(7-13(19)10-25-30)22(32)27-17-8-14-5-6-18(17)29(14)11-24;16-11-5-12-8(6-18-20-12)3-10(11)15(22)19-13-4-9-1-2-14(13)21(9)7-17;1-9-7-5-3-4-6-8(7)10-2;1-5(11)9-7-4-2-3-6(8)10-7/h2-4,7,9-10,14,17-18H,5-6,8H2,1H3,(H,27,32)(H,26,28,31);3,5-6,9,13-14H,1-2,4H2,(H,18,20)(H,19,22);7-10H,3-6H2,1-2H3;2-4H,1H3,(H,9,10,11)/t14-,17+,18+;9-,13+,14+;7-,8-;/m001./s1
InChIKeyOMXRFJJDZDFPJF-HOKJCZRLSA-N
MW1122.96 g/mol
LogP7.42
Rot. Bonds9

About 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 167636213) has the molecular formula C52H59BrCl2N16O4 and a molecular weight of 1122.96 g/mol. Its IUPAC name is 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID167636213
Molecular FormulaC52H59BrCl2N16O4
Molecular Weight1122.96 g/mol
Exact Mass1120.35
IUPAC Name1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCC(=O)Nc1cccc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)cc32)n1.CC(=O)Nc1cccc(Br)n1.CN[C@@H]1CCCC[C@H]1NC.N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc3cn[nH]c3cc1Cl)C2
InChIInChI=1S/C22H20ClN7O2.C15H14ClN5O.C8H18N2.C7H7BrN2O/c1-12(31)26-20-3-2-4-21(28-20)30-19-9-16(23)15(7-13(19)10-25-30)22(32)27-17-8-14-5-6-18(17)29(14)11-24;16-11-5-12-8(6-18-20-12)3-10(11)15(22)19-13-4-9-1-2-14(13)21(9)7-17;1-9-7-5-3-4-6-8(7)10-2;1-5(11)9-7-4-2-3-6(8)10-7/h2-4,7,9-10,14,17-18H,5-6,8H2,1H3,(H,27,32)(H,26,28,31);3,5-6,9,13-14H,1-2,4H2,(H,18,20)(H,19,22);7-10H,3-6H2,1-2H3;2-4H,1H3,(H,9,10,11)/t14-,17+,18+;9-,13+,14+;7-,8-;/m001./s1
InChIKeyOMXRFJJDZDFPJF-HOKJCZRLSA-N
XLogP7.42
TPSA266.80 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.96
LogP ≤ 57.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 167636213) is 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is CC(=O)Nc1cccc(-n2ncc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)cc32)n1.CC(=O)Nc1cccc(Br)n1.CN[C@@H]1CCCC[C@H]1NC.N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1cc3cn[nH]c3cc1Cl)C2.
What is the InChIKey of 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is OMXRFJJDZDFPJF-HOKJCZRLSA-N. The full InChI is InChI=1S/C22H20ClN7O2.C15H14ClN5O.C8H18N2.C7H7BrN2O/c1-12(31)26-20-3-2-4-21(28-20)30-19-9-16(23)15(7-13(19)10-25-30)22(32)27-17-8-14-5-6-18(17)29(14)11-24;16-11-5-12-8(6-18-20-12)3-10(11)15(22)19-13-4-9-1-2-14(13)21(9)7-17;1-9-7-5-3-4-6-8(7)10-2;1-5(11)9-7-4-2-3-6(8)10-7/h2-4,7,9-10,14,17-18H,5-6,8H2,1H3,(H,27,32)(H,26,28,31);3,5-6,9,13-14H,1-2,4H2,(H,18,20)(H,19,22);7-10H,3-6H2,1-2H3;2-4H,1H3,(H,9,10,11)/t14-,17+,18+;9-,13+,14+;7-,8-;/m001./s1.
What are the key properties of 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 1122.96 g/mol, XLogP of 7.42, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetamido-2-pyridinyl)-6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]indazole-5-carboxamide;N-(6-bromo-2-pyridinyl)acetamide;6-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1H-indazole-5-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 167636213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).