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

C28H33F2N5O4 — CID 11526725

IUPACN-[(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
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O
InChIInChI=1S/C28H33F2N5O4/c1-27(2,39)16-35-15-17(18-5-3-7-20(29)22(18)30)8-9-21(24(35)36)32-26(38)34-13-10-28(11-14-34)19-6-4-12-31-23(19)33-25(28)37/h3-7,12,17,21,39H,8-11,13-16H2,1-2H3,(H,32,38)(H,31,33,37)/t17-,21-/m1/s1
InChIKeyMZVJMOGOXJUXBC-DYESRHJHSA-N
MW541.60 g/mol
LogP2.90
Rot. Bonds4

About 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

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 (PubChem CID 11526725) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11526725
Molecular FormulaC28H33F2N5O4
Molecular Weight541.60 g/mol
Exact Mass541.25
IUPAC NameN-[(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
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O
InChIInChI=1S/C28H33F2N5O4/c1-27(2,39)16-35-15-17(18-5-3-7-20(29)22(18)30)8-9-21(24(35)36)32-26(38)34-13-10-28(11-14-34)19-6-4-12-31-23(19)33-25(28)37/h3-7,12,17,21,39H,8-11,13-16H2,1-2H3,(H,32,38)(H,31,33,37)/t17-,21-/m1/s1
InChIKeyMZVJMOGOXJUXBC-DYESRHJHSA-N
XLogP2.90
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)C1=O.
What is the InChIKey of 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?
The InChIKey is MZVJMOGOXJUXBC-DYESRHJHSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-27(2,39)16-35-15-17(18-5-3-7-20(29)22(18)30)8-9-21(24(35)36)32-26(38)34-13-10-28(11-14-34)19-6-4-12-31-23(19)33-25(28)37/h3-7,12,17,21,39H,8-11,13-16H2,1-2H3,(H,32,38)(H,31,33,37)/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]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
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 has a molecular weight of 541.60 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11526725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).