N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C28H36F2N6O4 — CID 71028403

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O
InChIInChI=1S/C28H36F2N6O4/c1-28(2,40)16-35-15-17(19-5-3-6-20(29)23(19)30)8-9-21(25(35)37)32-26(38)34-13-10-18(11-14-34)36-22-7-4-12-31-24(22)33-27(36)39/h3-7,17-18,21,31,40H,8-16H2,1-2H3,(H,32,38)(H,33,39)/t17-,21-/m1/s1
InChIKeyYWTRGOXHFWQFQE-DYESRHJHSA-N
MW558.63 g/mol
LogP2.79
Rot. Bonds5

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 71028403) has the molecular formula C28H36F2N6O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID71028403
Molecular FormulaC28H36F2N6O4
Molecular Weight558.63 g/mol
Exact Mass558.28
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O
InChIInChI=1S/C28H36F2N6O4/c1-28(2,40)16-35-15-17(19-5-3-6-20(29)23(19)30)8-9-21(25(35)37)32-26(38)34-13-10-18(11-14-34)36-22-7-4-12-31-24(22)33-27(36)39/h3-7,17-18,21,31,40H,8-16H2,1-2H3,(H,32,38)(H,33,39)/t17-,21-/m1/s1
InChIKeyYWTRGOXHFWQFQE-DYESRHJHSA-N
XLogP2.79
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 71028403) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is YWTRGOXHFWQFQE-DYESRHJHSA-N. The full InChI is InChI=1S/C28H36F2N6O4/c1-28(2,40)16-35-15-17(19-5-3-6-20(29)23(19)30)8-9-21(25(35)37)32-26(38)34-13-10-18(11-14-34)36-22-7-4-12-31-24(22)33-27(36)39/h3-7,17-18,21,31,40H,8-16H2,1-2H3,(H,32,38)(H,33,39)/t17-,21-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71028403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).