N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C31H24F2N8O2 — CID 140670753

IUPACN-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILES[N-]=[N+]=N[C@H]1c2cccnc2[C@H](NC(=O)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C31H24F2N8O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(5-2-10-35-27)26(19)40-41-34)38-29(42)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)43/h1-7,10-12,15,19,23,26H,8-9,13-14H2,(H,38,42)(H,36,39,43)/t19-,23+,26+,31?/m0/s1
InChIKeyBCPKCEOUNNVWSM-PZUUTRIVSA-N
MW578.58 g/mol
LogP5.54
Rot. Bonds4

About N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 140670753) has the molecular formula C31H24F2N8O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
PubChem CID140670753
Molecular FormulaC31H24F2N8O2
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC NameN-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILES[N-]=[N+]=N[C@H]1c2cccnc2[C@H](NC(=O)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C31H24F2N8O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(5-2-10-35-27)26(19)40-41-34)38-29(42)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)43/h1-7,10-12,15,19,23,26H,8-9,13-14H2,(H,38,42)(H,36,39,43)/t19-,23+,26+,31?/m0/s1
InChIKeyBCPKCEOUNNVWSM-PZUUTRIVSA-N
XLogP5.54
TPSA145.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide with MolForge

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Related Compounds

N-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 140670747
(3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 161324017
(3S)-N-[(3S,5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 118028746
N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 57336015
N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 57336014
(3S)-N-[(3S,5S,6R)-5-(2-chlorophenyl)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 87055196
(3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 172676759
N-[(6S,8S)-3-(2-methoxypropan-2-yl)-5-methyl-6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 71565585
(3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
CID 170452099
(3R)-3'-aminospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 66864917
(3S)-3'-iodospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 58118681
3'-methylspiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 123217091

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The IUPAC name of N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 140670753) is N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.
What is the SMILES notation for N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The canonical SMILES for N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is [N-]=[N+]=N[C@H]1c2cccnc2[C@H](NC(=O)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The InChIKey is BCPKCEOUNNVWSM-PZUUTRIVSA-N. The full InChI is InChI=1S/C31H24F2N8O2/c32-22-7-1-4-18(25(22)33)19-8-9-23(27-20(5-2-10-35-27)26(19)40-41-34)38-29(42)17-12-16-13-31(14-24(16)37-15-17)21-6-3-11-36-28(21)39-30(31)43/h1-7,10-12,15,19,23,26H,8-9,13-14H2,(H,38,42)(H,36,39,43)/t19-,23+,26+,31?/m0/s1.
What are the key properties of N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 140670753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).