6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea

C39H30Cl2N8O2 — CID 157362037

About 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea

6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea (PubChem CID 157362037) has the molecular formula C39H30Cl2N8O2 and a molecular weight of 713.63 g/mol. Its IUPAC name is 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea.

Molecular Properties

• Compound Name: 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea
• PubChem CID: 157362037
• Molecular Formula: C39H30Cl2N8O2
• Molecular Weight: 713.63 g/mol
• Exact Mass: 712.19
• IUPAC Name: 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea
• SMILES: COc1cccc(Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)n1.O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
• InChI: InChI=1S/C20H15ClN4O.C19H15ClN4O/c21-17-12-18-16(11-15(17)13-7-3-1-4-8-13)19(25-24-18)23-20(26)22-14-9-5-2-6-10-14;1-25-18-9-5-8-17(21-18)22-19-14-10-13(12-6-3-2-4-7-12)15(20)11-16(14)23-24-19/h1-12H,(H3,22,23,24,25,26);2-11H,1H3,(H2,21,22,23,24)
• InChIKey: BITFJLXRCJUKAM-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 132.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.63
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea?

The IUPAC name of 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea (CID 157362037) is 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea.

What is the SMILES notation for 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea?

The canonical SMILES for 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea is COc1cccc(Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)n1.O=C(Nc1ccccc1)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12.

What is the InChIKey of 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea?

The InChIKey is BITFJLXRCJUKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C19H15ClN4O/c21-17-12-18-16(11-15(17)13-7-3-1-4-8-13)19(25-24-18)23-20(26)22-14-9-5-2-6-10-14;1-25-18-9-5-8-17(21-18)22-19-14-10-13(12-6-3-2-4-7-12)15(20)11-16(14)23-24-19/h1-12H,(H3,22,23,24,25,26);2-11H,1H3,(H2,21,22,23,24).

What are the key properties of 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea?

6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea has a molecular weight of 713.63 g/mol, XLogP of 10.56, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(6-methoxy-2-pyridinyl)-5-phenyl-1H-indazol-3-amine;1-(6-chloro-5-phenyl-1H-indazol-3-yl)-3-phenylurea is sourced from PubChem (CID 157362037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).