benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate

C33H28F4N4O5 — CID 90135978

IUPACbenzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CNC(=O)OCc1ccccc1)COc1ccc(F)c(F)c1
InChIInChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)39-20)45-19-24-25(34)9-5-10-26(24)35)32(42)40-22(18-44-23-12-13-27(36)28(37)15-23)16-38-33(43)46-17-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,38,43)(H,40,42)
InChIKeySOPKNXBGOJSCLS-UHFFFAOYSA-N
MW636.60 g/mol
LogP5.88
Rot. Bonds12

About benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate

benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate (PubChem CID 90135978) has the molecular formula C33H28F4N4O5 and a molecular weight of 636.60 g/mol. Its IUPAC name is benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate
PubChem CID90135978
Molecular FormulaC33H28F4N4O5
Molecular Weight636.60 g/mol
Exact Mass636.20
IUPAC Namebenzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CNC(=O)OCc1ccccc1)COc1ccc(F)c(F)c1
InChIInChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)39-20)45-19-24-25(34)9-5-10-26(24)35)32(42)40-22(18-44-23-12-13-27(36)28(37)15-23)16-38-33(43)46-17-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,38,43)(H,40,42)
InChIKeySOPKNXBGOJSCLS-UHFFFAOYSA-N
XLogP5.88
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate (CID 90135978) is benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(CNC(=O)OCc1ccccc1)COc1ccc(F)c(F)c1.
What is the InChIKey of benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate?
The InChIKey is SOPKNXBGOJSCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)39-20)45-19-24-25(34)9-5-10-26(24)35)32(42)40-22(18-44-23-12-13-27(36)28(37)15-23)16-38-33(43)46-17-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,38,43)(H,40,42).
What are the key properties of benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate?
benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate has a molecular weight of 636.60 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 90135978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).