tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate

C26H31ClF2N4O5 — CID 90136017

About tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate

tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate (PubChem CID 90136017) has the molecular formula C26H31ClF2N4O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate
• PubChem CID: 90136017
• Molecular Formula: C26H31ClF2N4O5
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.20
• IUPAC Name: tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate
• SMILES: CCOCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(Cl)cn12
• InChI: InChI=1S/C26H31ClF2N4O5/c1-6-36-13-17(11-30-25(35)38-26(3,4)5)32-24(34)22-15(2)31-23-21(10-16(27)12-33(22)23)37-14-18-19(28)8-7-9-20(18)29/h7-10,12,17H,6,11,13-14H2,1-5H3,(H,30,35)(H,32,34)
• InChIKey: JXPHZJFIVUPDPF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate (CID 90136017) is tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate is CCOCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(Cl)cn12.

What is the InChIKey of tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate?

The InChIKey is JXPHZJFIVUPDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N4O5/c1-6-36-13-17(11-30-25(35)38-26(3,4)5)32-24(34)22-15(2)31-23-21(10-16(27)12-33(22)23)37-14-18-19(28)8-7-9-20(18)29/h7-10,12,17H,6,11,13-14H2,1-5H3,(H,30,35)(H,32,34).

What are the key properties of tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate?

tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate has a molecular weight of 553.01 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-3-ethoxypropyl]carbamate is sourced from PubChem (CID 90136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).