1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate

C26H26F5N6O3- — CID 24821431

IUPAC1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1
InChIInChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/p-1/t15-,19-/m1/s1
InChIKeyCGDZXLJGHVKVIE-DNVCBOLYSA-M
MW565.52 g/mol
LogP3.47
Rot. Bonds4

About 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate

1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate (PubChem CID 24821431) has the molecular formula C26H26F5N6O3- and a molecular weight of 565.52 g/mol. Its IUPAC name is 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate.

Molecular Properties

Compound Name1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
PubChem CID24821431
Molecular FormulaC26H26F5N6O3-
Molecular Weight565.52 g/mol
Exact Mass565.20
IUPAC Name1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1
InChIInChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/p-1/t15-,19-/m1/s1
InChIKeyCGDZXLJGHVKVIE-DNVCBOLYSA-M
XLogP3.47
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate with MolForge

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Related Compounds

N-[(3R,6S)-7,7-dideuterio-1-(1,1-dideuterio-2,2,2-trifluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 46932219
N-[6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11273148
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
N-[(3R,6S)-4,4-dideuterio-1-(1,1-dideuterio-2,2,2-trifluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 46932504
CID 68741617
CID 68741617
N-[(3R,6S)-5,5-dideuterio-1-(1,1-dideuterio-2,2,2-trifluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 46932684
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11526725
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 59722734
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028407
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11497476

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate?
The IUPAC name of 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate (CID 24821431) is 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate.
What is the SMILES notation for 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate?
The canonical SMILES for 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c([O-])nc3ncccc32)CC1.
What is the InChIKey of 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate?
The InChIKey is CGDZXLJGHVKVIE-DNVCBOLYSA-M. The full InChI is InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/p-1/t15-,19-/m1/s1.
What are the key properties of 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate?
1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate has a molecular weight of 565.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate is sourced from PubChem (CID 24821431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).