propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

C36H50FN7O5 — CID 91970903

About propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 91970903) has the molecular formula C36H50FN7O5 and a molecular weight of 679.84 g/mol. Its IUPAC name is propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 91970903
• Molecular Formula: C36H50FN7O5
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.39
• IUPAC Name: propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
• SMILES: COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C36H50FN7O5/c1-22(2)49-36(47)43-16-14-42(15-17-43)35(46)31-11-9-26(20-44(31)21-28-29(37)6-5-7-32(28)48-4)39-34(45)25-8-10-30-27(19-25)33(41-40-30)24-12-13-38-23(3)18-24/h5-7,12-13,18,22,25-27,30-31,33,40-41H,8-11,14-17,19-21H2,1-4H3,(H,39,45)/t25?,26-,27?,30?,31+,33?/m1/s1
• InChIKey: FIZBVYVXLBXIOJ-GZGWOKIYSA-N
• XLogP: 3.31
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (CID 91970903) is propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is FIZBVYVXLBXIOJ-GZGWOKIYSA-N. The full InChI is InChI=1S/C36H50FN7O5/c1-22(2)49-36(47)43-16-14-42(15-17-43)35(46)31-11-9-26(20-44(31)21-28-29(37)6-5-7-32(28)48-4)39-34(45)25-8-10-30-27(19-25)33(41-40-30)24-12-13-38-23(3)18-24/h5-7,12-13,18,22,25-27,30-31,33,40-41H,8-11,14-17,19-21H2,1-4H3,(H,39,45)/t25?,26-,27?,30?,31+,33?/m1/s1.

What are the key properties of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?

propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 679.84 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 91970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).