tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

C39H47F2N5O5 — CID 171065779

IUPACtert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cnc3ccc(-c4ccc(F)c(F)c4OCCc4c(C(O)C(C)(C)C)nn(C)c4C)cn23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H47F2N5O5/c1-24-29(34(43-44(24)8)36(47)38(2,3)4)18-19-50-35-30(15-16-31(40)33(35)41)26-12-17-32-42-20-27(46(32)22-26)23-45(37(48)51-39(5,6)7)21-25-10-13-28(49-9)14-11-25/h10-17,20,22,36,47H,18-19,21,23H2,1-9H3
InChIKeyYSZIOOAXFSXVHK-UHFFFAOYSA-N
MW703.83 g/mol
LogP7.97
Rot. Bonds11

About tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 171065779) has the molecular formula C39H47F2N5O5 and a molecular weight of 703.83 g/mol. Its IUPAC name is tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID171065779
Molecular FormulaC39H47F2N5O5
Molecular Weight703.83 g/mol
Exact Mass703.35
IUPAC Nametert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(Cc2cnc3ccc(-c4ccc(F)c(F)c4OCCc4c(C(O)C(C)(C)C)nn(C)c4C)cn23)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H47F2N5O5/c1-24-29(34(43-44(24)8)36(47)38(2,3)4)18-19-50-35-30(15-16-31(40)33(35)41)26-12-17-32-42-20-27(46(32)22-26)23-45(37(48)51-39(5,6)7)21-25-10-13-28(49-9)14-11-25/h10-17,20,22,36,47H,18-19,21,23H2,1-9H3
InChIKeyYSZIOOAXFSXVHK-UHFFFAOYSA-N
XLogP7.97
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 171065779) is tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(Cc2cnc3ccc(-c4ccc(F)c(F)c4OCCc4c(C(O)C(C)(C)C)nn(C)c4C)cn23)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is YSZIOOAXFSXVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N5O5/c1-24-29(34(43-44(24)8)36(47)38(2,3)4)18-19-50-35-30(15-16-31(40)33(35)41)26-12-17-32-42-20-27(46(32)22-26)23-45(37(48)51-39(5,6)7)21-25-10-13-28(49-9)14-11-25/h10-17,20,22,36,47H,18-19,21,23H2,1-9H3.
What are the key properties of tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 703.83 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 171065779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).