tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C33H46ClN5O3Si — CID 123195869

About tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123195869) has the molecular formula C33H46ClN5O3Si and a molecular weight of 624.30 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 123195869
• Molecular Formula: C33H46ClN5O3Si
• Molecular Weight: 624.30 g/mol
• Exact Mass: 623.31
• IUPAC Name: tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(C(=O)Nc1cc(-c2cccc3cnn(C)c23)c(Cl)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46ClN5O3Si/c1-20(2)43(21(3)4,22(5)6)17-16-27-29(34)26(25-15-13-14-24-19-35-39(12)30(24)25)18-28(36-27)37-31(40)23(7)38(11)32(41)42-33(8,9)10/h13-15,18-23H,1-12H3,(H,36,37,40)
• InChIKey: JTIHUIGPJRWOHF-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.30
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123195869) is tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(C(=O)Nc1cc(-c2cccc3cnn(C)c23)c(Cl)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is JTIHUIGPJRWOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClN5O3Si/c1-20(2)43(21(3)4,22(5)6)17-16-27-29(34)26(25-15-13-14-24-19-35-39(12)30(24)25)18-28(36-27)37-31(40)23(7)38(11)32(41)42-33(8,9)10/h13-15,18-23H,1-12H3,(H,36,37,40).

What are the key properties of tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 624.30 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-chloro-4-(1-methylindazol-7-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123195869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).