propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride

C26H29Cl2N5O3 — CID 169208400

About propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride

propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride (PubChem CID 169208400) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
• PubChem CID: 169208400
• Molecular Formula: C26H29Cl2N5O3
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride
• SMILES: CC(C)OC(=O)n1nc(NC(=O)[C@@H]2CCC(C)(C)NC2)c2cc(-c3cc(C#N)ccc3Cl)ccc21.Cl
• InChI: InChI=1S/C26H28ClN5O3.ClH/c1-15(2)35-25(34)32-22-8-6-17(19-11-16(13-28)5-7-21(19)27)12-20(22)23(31-32)30-24(33)18-9-10-26(3,4)29-14-18;/h5-8,11-12,15,18,29H,9-10,14H2,1-4H3,(H,30,31,33);1H/t18-;/m1./s1
• InChIKey: YQGTUSBCRRVBCG-GMUIIQOCSA-N
• XLogP: 5.76
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride?

The IUPAC name of propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride (CID 169208400) is propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride.

What is the SMILES notation for propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride?

The canonical SMILES for propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride is CC(C)OC(=O)n1nc(NC(=O)[C@@H]2CCC(C)(C)NC2)c2cc(-c3cc(C#N)ccc3Cl)ccc21.Cl.

What is the InChIKey of propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride?

The InChIKey is YQGTUSBCRRVBCG-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H28ClN5O3.ClH/c1-15(2)35-25(34)32-22-8-6-17(19-11-16(13-28)5-7-21(19)27)12-20(22)23(31-32)30-24(33)18-9-10-26(3,4)29-14-18;/h5-8,11-12,15,18,29H,9-10,14H2,1-4H3,(H,30,31,33);1H/t18-;/m1./s1.

What are the key properties of propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride?

propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride has a molecular weight of 530.46 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-6,6-dimethylpiperidine-3-carbonyl]amino]indazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 169208400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).