Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate

C₂₇H₃₃FN₄O₃ — CID 168885520

About Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate

Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (PubChem CID 168885520) has the molecular formula C₂₇H₃₃FN₄O₃ and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
• PubChem CID: 168885520
• Molecular Formula: C₂₇H₃₃FN₄O₃
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.25
• IUPAC Name: tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4CCCO4)cc32)C1
• InChI: InChI=1S/C27H33FN4O3/c1-27(2,3)35-26(33)30-17-8-6-9-18(14-17)32-23-15-21(24-12-7-13-34-24)29-16-22(23)31-25(32)19-10-4-5-11-20(19)28/h4-5,10-11,15-18,24H,6-9,12-14H2,1-3H3,(H,30,33)/t17?,18-,24?/m1/s1
• InChIKey: IBYFQEAMPKARRF-RKDDFOCISA-N
• XLogP: 6.10
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?

The IUPAC name of Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate (CID 168885520) is tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate.

What is the SMILES notation for Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?

The canonical SMILES for Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(C4CCCO4)cc32)C1.

What is the InChIKey of Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?

The InChIKey is IBYFQEAMPKARRF-RKDDFOCISA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-27(2,3)35-26(33)30-17-8-6-9-18(14-17)32-23-15-21(24-12-7-13-34-24)29-16-22(23)31-25(32)19-10-4-5-11-20(19)28/h4-5,10-11,15-18,24H,6-9,12-14H2,1-3H3,(H,30,33)/t17?,18-,24?/m1/s1.

What are the key properties of Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate?

Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate has a molecular weight of 480.58 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(3R)-3-[2-(2-fluorophenyl)-6-(oxolan-2-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 168885520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168885520 — identifiers, structure, computed properties (public domain)

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