N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid

C36H51F3N6O6 — CID 172861642

IUPACN,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC.COCCN1C[C@@H](c2ccccc2)CC[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O4.C6H15N.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);4-6H2,1-3H3;(H,6,7)/t21-,22+;;/m1../s1
InChIKeyZKVYNOIMHGNXIQ-ZZYOSWMOSA-N
MW720.83 g/mol
LogP4.93
Rot. Bonds10

About N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid

N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 172861642) has the molecular formula C36H51F3N6O6 and a molecular weight of 720.83 g/mol. Its IUPAC name is N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
PubChem CID172861642
Molecular FormulaC36H51F3N6O6
Molecular Weight720.83 g/mol
Exact Mass720.38
IUPAC NameN,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CC.COCCN1C[C@@H](c2ccccc2)CC[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O4.C6H15N.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);4-6H2,1-3H3;(H,6,7)/t21-,22+;;/m1../s1
InChIKeyZKVYNOIMHGNXIQ-ZZYOSWMOSA-N
XLogP4.93
TPSA141.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.83
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[1-(2-methoxyethyl)-2-oxo-5-phenylpiperidin-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11317869
1-[1-[2-[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
CID 22293271
2-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-3-phenyl-1,3-thiazolidin-4-one;molecular hydrogen
CID 160879984
1-[1-[2-[5-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxo-3-pyridinyl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 59825893
(4S)-7-chloro-10,10-difluoro-4-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-2-(2,2,2-trifluoroethyl)-1,4,5,8-tetrahydropyrrolo[2,3-i][2]benzazepine-3,9-dione
CID 164612132
N-[6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11273148
ethane;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 142441053
methyl 4-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 22745299
ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 143218186
N-[5-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxo-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11848908
N-[1-(2-methoxyethyl)-2-oxo-5-pyridin-4-yl-3-pyridinyl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11848858
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)piperidine-1-carboxamide;4-(2-oxo-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 160516478

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid (CID 172861642) is N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid is CCN(CC)CC.COCCN1C[C@@H](c2ccccc2)CC[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZKVYNOIMHGNXIQ-ZZYOSWMOSA-N. The full InChI is InChI=1S/C28H35N5O4.C6H15N.C2HF3O2/c1-37-17-16-32-19-22(20-6-3-2-4-7-20)10-9-21(27(32)35)18-25(34)31-14-11-23(12-15-31)33-24-8-5-13-29-26(24)30-28(33)36;1-4-7(5-2)6-3;3-2(4,5)1(6)7/h2-8,13,21-23H,9-12,14-19H2,1H3,(H,29,30,36);4-6H2,1-3H3;(H,6,7)/t21-,22+;;/m1../s1.
What are the key properties of N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 720.83 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1-[1-[2-[(3R,6R)-1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172861642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).