benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate

C30H28F4N4O3 — CID 162354617

IUPACbenzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OCc3ccccc3)CC(F)(F)C2)c(F)c1
InChIInChI=1S/C30H28F4N4O3/c1-18-8-9-38-24(27(36-25(38)10-18)26-22(31)12-21(13-23(26)32)28(39)35-2)11-20-14-30(33,34)17-37(15-20)29(40)41-16-19-6-4-3-5-7-19/h3-10,12-13,20H,11,14-17H2,1-2H3,(H,35,39)
InChIKeyIKTCSUQDZZUWSX-UHFFFAOYSA-N
MW568.57 g/mol
LogP5.78
Rot. Bonds6

About benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate

benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162354617) has the molecular formula C30H28F4N4O3 and a molecular weight of 568.57 g/mol. Its IUPAC name is benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID162354617
Molecular FormulaC30H28F4N4O3
Molecular Weight568.57 g/mol
Exact Mass568.21
IUPAC Namebenzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OCc3ccccc3)CC(F)(F)C2)c(F)c1
InChIInChI=1S/C30H28F4N4O3/c1-18-8-9-38-24(27(36-25(38)10-18)26-22(31)12-21(13-23(26)32)28(39)35-2)11-20-14-30(33,34)17-37(15-20)29(40)41-16-19-6-4-3-5-7-19/h3-10,12-13,20H,11,14-17H2,1-2H3,(H,35,39)
InChIKeyIKTCSUQDZZUWSX-UHFFFAOYSA-N
XLogP5.78
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 156827756
(3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-4-fluoropiperidine-1-carboxylic acid
CID 175171398
2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
(2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709166
tert-butyl (2S)-2-[[2-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 175437900
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(2-methylpropoxycarbonyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 165111045
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
methyl (2S)-2-[[2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 167370633
2-[[2-(4-benzylsulfanyl-2-chloro-6-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769549
(2S)-2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175363014
4-[3-[(4-aminocyclohexyl)methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluorobenzaldehyde
CID 156827794
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;methyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate;(3S)-1-[3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 163935159

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 162354617) is benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CN(C(=O)OCc3ccccc3)CC(F)(F)C2)c(F)c1.
What is the InChIKey of benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is IKTCSUQDZZUWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O3/c1-18-8-9-38-24(27(36-25(38)10-18)26-22(31)12-21(13-23(26)32)28(39)35-2)11-20-14-30(33,34)17-37(15-20)29(40)41-16-19-6-4-3-5-7-19/h3-10,12-13,20H,11,14-17H2,1-2H3,(H,35,39).
What are the key properties of benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate?
benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162354617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).