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

C26H27F5N6O3 — CID 46932504

IUPACN-[(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
SMILES[2H]C1([2H])C[C@@H](c2cccc(F)c2F)CN(C([2H])([2H])C(F)(F)F)C(=O)[C@@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)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)/t15-,19-/m1/s1/i7D2,14D2
InChIKeyCGDZXLJGHVKVIE-ILSRPJJMSA-N
MW570.56 g/mol
LogP3.69
Rot. Bonds4

About 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

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 (PubChem CID 46932504) has the molecular formula C26H27F5N6O3 and a molecular weight of 570.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46932504
Molecular FormulaC26H27F5N6O3
Molecular Weight570.56 g/mol
Exact Mass570.23
IUPAC NameN-[(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
SMILES[2H]C1([2H])C[C@@H](c2cccc(F)c2F)CN(C([2H])([2H])C(F)(F)F)C(=O)[C@@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)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)/t15-,19-/m1/s1/i7D2,14D2
InChIKeyCGDZXLJGHVKVIE-ILSRPJJMSA-N
XLogP3.69
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(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
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11699758
(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11627864
(3S,6R)-N-(cyclopropylmethyl)-3-(2,3-difluorophenyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11577752
CID 68741617
CID 68741617
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
propan-2-yl 2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]acetate
CID 59722583
6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 143562696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])C[C@@H](c2cccc(F)c2F)CN(C([2H])([2H])C(F)(F)F)C(=O)[C@@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 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?
The InChIKey is CGDZXLJGHVKVIE-ILSRPJJMSA-N. 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)/t15-,19-/m1/s1/i7D2,14D2.
What are the key properties of 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?
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 has a molecular weight of 570.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46932504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).