tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

C37H50Cl2N8O4 — CID 167265827

About tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265827) has the molecular formula C37H50Cl2N8O4 and a molecular weight of 741.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167265827
• Molecular Formula: C37H50Cl2N8O4
• Molecular Weight: 741.77 g/mol
• Exact Mass: 740.33
• IUPAC Name: tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC[C@@]1(C)CN(C(=O)C(C)Cl)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1-c1c(Cl)c(C)cc2c1cnn2C1CCCCO1
• InChI: InChI=1S/C37H50Cl2N8O4/c1-8-37(7)22-44(34(48)24(3)38)16-17-45(37)33-31(28(20-40)46(42-33)25-12-14-43(15-13-25)35(49)51-36(4,5)6)30-26-21-41-47(29-11-9-10-18-50-29)27(26)19-23(2)32(30)39/h19,21,24-25,29H,8-18,22H2,1-7H3/t24?,29?,37-/m0/s1
• InChIKey: QWEYAPYBWBSOPR-PPGOQKCKSA-N
• XLogP: 7.45
• TPSA: 121.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.77
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate (CID 167265827) is tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is CC[C@@]1(C)CN(C(=O)C(C)Cl)CCN1c1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1-c1c(Cl)c(C)cc2c1cnn2C1CCCCO1.

What is the InChIKey of tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is QWEYAPYBWBSOPR-PPGOQKCKSA-N. The full InChI is InChI=1S/C37H50Cl2N8O4/c1-8-37(7)22-44(34(48)24(3)38)16-17-45(37)33-31(28(20-40)46(42-33)25-12-14-43(15-13-25)35(49)51-36(4,5)6)30-26-21-41-47(29-11-9-10-18-50-29)27(26)19-23(2)32(30)39/h19,21,24-25,29H,8-18,22H2,1-7H3/t24?,29?,37-/m0/s1.

What are the key properties of tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 741.77 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).