N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide

C27H32F2N8O2 — CID 89202831

IUPACN-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
SMILESCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](/N=C(\NC#N)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O
InChIInChI=1S/C27H32F2N8O2/c1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39/h3-7,17-18,21,31H,2,8-15H2,1H3,(H,32,33)(H,34,39)/t17-,21-/m1/s1
InChIKeyWNXZFSGVZSKCDO-DYESRHJHSA-N
MW538.60 g/mol
LogP2.75
Rot. Bonds4

About N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide

N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide (PubChem CID 89202831) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
PubChem CID89202831
Molecular FormulaC27H32F2N8O2
Molecular Weight538.60 g/mol
Exact Mass538.26
IUPAC NameN-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
SMILESCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](/N=C(\NC#N)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O
InChIInChI=1S/C27H32F2N8O2/c1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39/h3-7,17-18,21,31H,2,8-15H2,1H3,(H,32,33)(H,34,39)/t17-,21-/m1/s1
InChIKeyWNXZFSGVZSKCDO-DYESRHJHSA-N
XLogP2.75
TPSA121.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 156619932
1-(1-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-ylcarbamoyl)piperidin-4-yl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine 4-oxide
CID 45487061
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(4-hydroxy-2-oxoimidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 60037858
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-methyliminoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 68342924
N-[(3S,6R)-3-(2,3-difluorophenyl)-7-(ethylamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 68343056
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 68343057
(2S)-3-(cyclopropylmethylamino)-1-[4-[(4S,5R)-4,5-dimethyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 70308489
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
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028415
4-(8-oxo-3,9-dihydro-2H-purin-7-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 71028418
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028439
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028440

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide (CID 89202831) is N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide is CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](/N=C(\NC#N)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)C1=O.
What is the InChIKey of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?
The InChIKey is WNXZFSGVZSKCDO-DYESRHJHSA-N. The full InChI is InChI=1S/C27H32F2N8O2/c1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39/h3-7,17-18,21,31H,2,8-15H2,1H3,(H,32,33)(H,34,39)/t17-,21-/m1/s1.
What are the key properties of N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?
N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide has a molecular weight of 538.60 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide is sourced from PubChem (CID 89202831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).