benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate

C32H36F2N4O5 — CID 118403117

IUPACbenzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
SMILESCCCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)ccc(OC)c3F)cc(C)cn12)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2N4O5/c1-6-14-32(4,37-31(40)43-17-22-10-8-7-9-11-22)19-35-30(39)28-21(3)36-29-26(15-20(2)16-38(28)29)42-18-23-24(33)12-13-25(41-5)27(23)34/h7-13,15-16H,6,14,17-19H2,1-5H3,(H,35,39)(H,37,40)
InChIKeyKMKJKGPISDYPID-UHFFFAOYSA-N
MW594.66 g/mol
LogP6.03
Rot. Bonds12

About benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate

benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (PubChem CID 118403117) has the molecular formula C32H36F2N4O5 and a molecular weight of 594.66 g/mol. Its IUPAC name is benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
PubChem CID118403117
Molecular FormulaC32H36F2N4O5
Molecular Weight594.66 g/mol
Exact Mass594.27
IUPAC Namebenzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate
SMILESCCCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)ccc(OC)c3F)cc(C)cn12)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2N4O5/c1-6-14-32(4,37-31(40)43-17-22-10-8-7-9-11-22)19-35-30(39)28-21(3)36-29-26(15-20(2)16-38(28)29)42-18-23-24(33)12-13-25(41-5)27(23)34/h7-13,15-16H,6,14,17-19H2,1-5H3,(H,35,39)(H,37,40)
InChIKeyKMKJKGPISDYPID-UHFFFAOYSA-N
XLogP6.03
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate (CID 118403117) is benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is CCCC(C)(CNC(=O)c1c(C)nc2c(OCc3c(F)ccc(OC)c3F)cc(C)cn12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?
The InChIKey is KMKJKGPISDYPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O5/c1-6-14-32(4,37-31(40)43-17-22-10-8-7-9-11-22)19-35-30(39)28-21(3)36-29-26(15-20(2)16-38(28)29)42-18-23-24(33)12-13-25(41-5)27(23)34/h7-13,15-16H,6,14,17-19H2,1-5H3,(H,35,39)(H,37,40).
What are the key properties of benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate?
benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate has a molecular weight of 594.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[8-[(2,6-difluoro-3-methoxyphenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118403117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).