benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate

C28H27ClF2N4O4 — CID 86717911

IUPACbenzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate
SMILESCc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NC(C)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H27ClF2N4O4/c1-16(17(2)34-28(37)39-14-19-8-5-4-6-9-19)33-27(36)25-18(3)32-26-24(12-20(29)13-35(25)26)38-15-21-22(30)10-7-11-23(21)31/h4-13,16-17H,14-15H2,1-3H3,(H,33,36)(H,34,37)/t16?,17-/m0/s1
InChIKeyFGKHFCNFDXFKAO-DJNXLDHESA-N
MW557.00 g/mol
LogP5.59
Rot. Bonds9

About benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate (PubChem CID 86717911) has the molecular formula C28H27ClF2N4O4 and a molecular weight of 557.00 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate
PubChem CID86717911
Molecular FormulaC28H27ClF2N4O4
Molecular Weight557.00 g/mol
Exact Mass556.17
IUPAC Namebenzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate
SMILESCc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NC(C)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H27ClF2N4O4/c1-16(17(2)34-28(37)39-14-19-8-5-4-6-9-19)33-27(36)25-18(3)32-26-24(12-20(29)13-35(25)26)38-15-21-22(30)10-7-11-23(21)31/h4-13,16-17H,14-15H2,1-3H3,(H,33,36)(H,34,37)/t16?,17-/m0/s1
InChIKeyFGKHFCNFDXFKAO-DJNXLDHESA-N
XLogP5.59
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate (CID 86717911) is benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate is Cc1nc2c(OCc3c(F)cccc3F)cc(Cl)cn2c1C(=O)NC(C)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate?
The InChIKey is FGKHFCNFDXFKAO-DJNXLDHESA-N. The full InChI is InChI=1S/C28H27ClF2N4O4/c1-16(17(2)34-28(37)39-14-19-8-5-4-6-9-19)33-27(36)25-18(3)32-26-24(12-20(29)13-35(25)26)38-15-21-22(30)10-7-11-23(21)31/h4-13,16-17H,14-15H2,1-3H3,(H,33,36)(H,34,37)/t16?,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate has a molecular weight of 557.00 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[[6-chloro-8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 86717911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).