tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

C35H46ClFN4O4Si — CID 123884469

About tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 123884469) has the molecular formula C35H46ClFN4O4Si and a molecular weight of 669.31 g/mol. Its IUPAC name is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 123884469
• Molecular Formula: C35H46ClFN4O4Si
• Molecular Weight: 669.31 g/mol
• Exact Mass: 668.30
• IUPAC Name: tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
• SMILES: COc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccccc4Cl)C(=O)OC(C)(C)C)nc3F)c2c1[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C35H46ClFN4O4Si/c1-20(2)46(21(3)4,22(5)6)31-27(44-10)18-39-33-29(31)25(17-38-33)30(42)24-15-16-28(40-32(24)37)41(34(43)45-35(7,8)9)19-23-13-11-12-14-26(23)36/h11-18,20-22,30,42H,19H2,1-10H3,(H,38,39)
• InChIKey: LFASSFUAGQSNOA-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.31
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (CID 123884469) is tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is COc1cnc2[nH]cc(C(O)c3ccc(N(Cc4ccccc4Cl)C(=O)OC(C)(C)C)nc3F)c2c1[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is LFASSFUAGQSNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClFN4O4Si/c1-20(2)46(21(3)4,22(5)6)31-27(44-10)18-39-33-29(31)25(17-38-33)30(42)24-15-16-28(40-32(24)37)41(34(43)45-35(7,8)9)19-23-13-11-12-14-26(23)36/h11-18,20-22,30,42H,19H2,1-10H3,(H,38,39).

What are the key properties of tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 669.31 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-chlorophenyl)methyl]-N-[6-fluoro-5-[hydroxy-[5-methoxy-4-tri(propan-2-yl)silyl-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 123884469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).