methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate

C17H17ClFN7O3 — CID 137146059

IUPACmethyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C17H17ClFN7O3/c1-29-17(27)22-7-6-21-16-24-13-10(4-5-20-15(13)25-16)14(26-28)23-9-2-3-12(19)11(18)8-9/h2-5,8,28H,6-7H2,1H3,(H,22,27)(H,23,26)(H2,20,21,24,25)
InChIKeyQBROTZRFTOKFSP-UHFFFAOYSA-N
MW421.82 g/mol
LogP2.58
Rot. Bonds6

About methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate

methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate (PubChem CID 137146059) has the molecular formula C17H17ClFN7O3 and a molecular weight of 421.82 g/mol. Its IUPAC name is methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate
PubChem CID137146059
Molecular FormulaC17H17ClFN7O3
Molecular Weight421.82 g/mol
Exact Mass421.11
IUPAC Namemethyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C17H17ClFN7O3/c1-29-17(27)22-7-6-21-16-24-13-10(4-5-20-15(13)25-16)14(26-28)23-9-2-3-12(19)11(18)8-9/h2-5,8,28H,6-7H2,1H3,(H,22,27)(H,23,26)(H2,20,21,24,25)
InChIKeyQBROTZRFTOKFSP-UHFFFAOYSA-N
XLogP2.58
TPSA136.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097874
N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097832
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097644
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514092
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 145190734
2-(aminomethyl)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097616
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097632
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(2-hydroxyethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097673
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097760
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[[(3R)-4-methylmorpholin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097559
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097823

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate (CID 137146059) is methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate is COC(=O)NCCNc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate?
The InChIKey is QBROTZRFTOKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN7O3/c1-29-17(27)22-7-6-21-16-24-13-10(4-5-20-15(13)25-16)14(26-28)23-9-2-3-12(19)11(18)8-9/h2-5,8,28H,6-7H2,1H3,(H,22,27)(H,23,26)(H2,20,21,24,25).
What are the key properties of methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate?
methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate has a molecular weight of 421.82 g/mol, XLogP of 2.58, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 137146059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).