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

C28H35F3N6O4 — CID 71028491

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-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(F)=C4)CC2)C1=O
InChIInChI=1S/C28H35F3N6O4/c1-28(2,41)15-36-14-16(19-4-3-5-20(30)23(19)31)6-7-21(25(36)38)33-26(39)35-10-8-18(9-11-35)37-22-12-17(29)13-32-24(22)34-27(37)40/h3-5,12,16,18,21,32,41H,6-11,13-15H2,1-2H3,(H,33,39)(H,34,40)/t16-,21-/m1/s1
InChIKeyTZEHLMNMNYFXMG-IIBYNOLFSA-N
MW576.62 g/mol
LogP3.08
Rot. Bonds5

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 71028491) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID71028491
Molecular FormulaC28H35F3N6O4
Molecular Weight576.62 g/mol
Exact Mass576.27
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-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(F)=C4)CC2)C1=O
InChIInChI=1S/C28H35F3N6O4/c1-28(2,41)15-36-14-16(19-4-3-5-20(30)23(19)31)6-7-21(25(36)38)33-26(39)35-10-8-18(9-11-35)37-22-12-17(29)13-32-24(22)34-27(37)40/h3-5,12,16,18,21,32,41H,6-11,13-15H2,1-2H3,(H,33,39)(H,34,40)/t16-,21-/m1/s1
InChIKeyTZEHLMNMNYFXMG-IIBYNOLFSA-N
XLogP3.08
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 53.08
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-(6-fluoro-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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 71028491) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-4-(6-fluoro-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-(6-fluoro-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-(6-fluoro-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(F)=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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is TZEHLMNMNYFXMG-IIBYNOLFSA-N. The full InChI is InChI=1S/C28H35F3N6O4/c1-28(2,41)15-36-14-16(19-4-3-5-20(30)23(19)31)6-7-21(25(36)38)33-26(39)35-10-8-18(9-11-35)37-22-12-17(29)13-32-24(22)34-27(37)40/h3-5,12,16,18,21,32,41H,6-11,13-15H2,1-2H3,(H,33,39)(H,34,40)/t16-,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-(6-fluoro-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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 3.08, 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-(6-fluoro-2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 71028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).