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

C33H28F4N4O5 — CID 129068684

IUPACbenzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(COc1ccc(F)c(F)c1)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)38-20)46-19-24-25(34)9-5-10-26(24)35)32(42)39-22(18-45-23-12-13-27(36)28(37)15-23)17-40(33(43)44)16-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,39,42)(H,43,44)
InChIKeySAYMUOXFNOKJFH-UHFFFAOYSA-N
MW636.60 g/mol
LogP6.14
Rot. Bonds12

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

benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid (PubChem CID 129068684) has the molecular formula C33H28F4N4O5 and a molecular weight of 636.60 g/mol. Its IUPAC name is benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid
PubChem CID129068684
Molecular FormulaC33H28F4N4O5
Molecular Weight636.60 g/mol
Exact Mass636.20
IUPAC Namebenzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid
SMILESCc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(COc1ccc(F)c(F)c1)CN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)38-20)46-19-24-25(34)9-5-10-26(24)35)32(42)39-22(18-45-23-12-13-27(36)28(37)15-23)17-40(33(43)44)16-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,39,42)(H,43,44)
InChIKeySAYMUOXFNOKJFH-UHFFFAOYSA-N
XLogP6.14
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid?
The IUPAC name of benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid (CID 129068684) is benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid.
What is the SMILES notation for benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid?
The canonical SMILES for benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid is Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)NC(COc1ccc(F)c(F)c1)CN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid?
The InChIKey is SAYMUOXFNOKJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N4O5/c1-20-30(41-14-6-11-29(31(41)38-20)46-19-24-25(34)9-5-10-26(24)35)32(42)39-22(18-45-23-12-13-27(36)28(37)15-23)17-40(33(43)44)16-21-7-3-2-4-8-21/h2-15,22H,16-19H2,1H3,(H,39,42)(H,43,44).
What are the key properties of benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid?
benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid has a molecular weight of 636.60 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(3,4-difluorophenoxy)-2-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]propyl]carbamic acid is sourced from PubChem (CID 129068684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).