tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate

C27H32F2N4O3 — CID 156827756

IUPACtert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C27H32F2N4O3/c1-16-8-10-33-21(12-17-7-6-9-32(15-17)26(35)36-27(2,3)4)24(31-22(33)11-16)23-19(28)13-18(14-20(23)29)25(34)30-5/h8,10-11,13-14,17H,6-7,9,12,15H2,1-5H3,(H,30,34)/t17-/m0/s1
InChIKeyKRPHHAPIHWCRQR-KRWDZBQOSA-N
MW498.57 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 156827756) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
PubChem CID156827756
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Nametert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C27H32F2N4O3/c1-16-8-10-33-21(12-17-7-6-9-32(15-17)26(35)36-27(2,3)4)24(31-22(33)11-16)23-19(28)13-18(14-20(23)29)25(34)30-5/h8,10-11,13-14,17H,6-7,9,12,15H2,1-5H3,(H,30,34)/t17-/m0/s1
InChIKeyKRPHHAPIHWCRQR-KRWDZBQOSA-N
XLogP5.14
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 156827721
tert-butyl (2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162374988
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
(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
3,5-difluoro-N-methyl-4-[7-methyl-3-[(4-methylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 166714396
tert-butyl 2-[[2-[4-(1,3-dioxolan-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 163478150
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
tert-butyl (2S)-2-[[2-(4-butoxycarbonyl-2,6-difluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965374
methyl 2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 169277646
4-(3,7-dimethylimidazo[1,2-a]pyridin-2-yl)-3,5-difluoro-N-methylbenzamide
CID 134387910
2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
tert-butyl 2-[[2-[4-(4,4-dimethyl-5-oxo-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 175437895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate is CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is KRPHHAPIHWCRQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-16-8-10-33-21(12-17-7-6-9-32(15-17)26(35)36-27(2,3)4)24(31-22(33)11-16)23-19(28)13-18(14-20(23)29)25(34)30-5/h8,10-11,13-14,17H,6-7,9,12,15H2,1-5H3,(H,30,34)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156827756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).