tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate

C29H32ClN5O3 — CID 156730448

About tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate (PubChem CID 156730448) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
• PubChem CID: 156730448
• Molecular Formula: C29H32ClN5O3
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.22
• IUPAC Name: tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
• SMILES: Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H32ClN5O3/c1-19-16-21(11-10-20-8-6-5-7-9-20)17-31-26(19)34-27(36)25-24(30)18-32-35(25)23-14-12-22(13-15-23)33-28(37)38-29(2,3)4/h5-9,16-18,22-23H,12-15H2,1-4H3,(H,33,37)(H,31,34,36)
• InChIKey: LTXSTDQUWAFTGC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate (CID 156730448) is tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate is Cc1cc(C#Cc2ccccc2)cnc1NC(=O)c1c(Cl)cnn1C1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate?

The InChIKey is LTXSTDQUWAFTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-19-16-21(11-10-20-8-6-5-7-9-20)17-31-26(19)34-27(36)25-24(30)18-32-35(25)23-14-12-22(13-15-23)33-28(37)38-29(2,3)4/h5-9,16-18,22-23H,12-15H2,1-4H3,(H,33,37)(H,31,34,36).

What are the key properties of tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate has a molecular weight of 534.06 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 156730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).