1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide

C22H21FN6O5 — CID 130301784

IUPAC1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide
SMILESCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(O)c3F)c2c[n+]1[O-]
InChIInChI=1S/C22H21FN6O5/c1-10-5-12-16(8-28(10)34)27(26-20(12)21(24)32)9-18(31)29-14-6-11(14)7-15(29)22(33)25-13-3-2-4-17(30)19(13)23/h2-5,8,11,14-15,30H,6-7,9H2,1H3,(H2,24,32)(H,25,33)/t11-,14-,15+/m1/s1
InChIKeyORAZJYXOXPIIJQ-DFBGVHRSSA-N
MW468.45 g/mol
LogP0.55
Rot. Bonds5

About 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide (PubChem CID 130301784) has the molecular formula C22H21FN6O5 and a molecular weight of 468.45 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide
PubChem CID130301784
Molecular FormulaC22H21FN6O5
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide
SMILESCc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(O)c3F)c2c[n+]1[O-]
InChIInChI=1S/C22H21FN6O5/c1-10-5-12-16(8-28(10)34)27(26-20(12)21(24)32)9-18(31)29-14-6-11(14)7-15(29)22(33)25-13-3-2-4-17(30)19(13)23/h2-5,8,11,14-15,30H,6-7,9H2,1H3,(H2,24,32)(H,25,33)/t11-,14-,15+/m1/s1
InChIKeyORAZJYXOXPIIJQ-DFBGVHRSSA-N
XLogP0.55
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide with MolForge

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Related Compounds

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate
CID 126638704
1-[2-[(1R,3S,5S)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
CID 175776803
5-fluoro-1-[2-[(1R,3S,5R)-3-[[(1R,2R)-2-fluoro-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 72944599
1-[2-[(1R,3S,5R)-3-[[(3R)-3-methylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 118093304
1-[2-[(1R,3S)-3-[(3,3-dimethyl-2-oxobutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 163942175
1-[2-[(1R,3S,5R)-3-[(3,3-dimethylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methylpyrazolo[5,4-c]pyridine-3-carboxamide
CID 118093284
1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009357
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 71009425
1-[2-oxo-2-[(1R,3S,5R)-3-(2-trimethylsilylethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72703238
(1R,3S)-2-[2-(3-acetyl-5-methylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163586816
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137117792

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide (CID 130301784) is 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide is Cc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(O)c3F)c2c[n+]1[O-].
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide?
The InChIKey is ORAZJYXOXPIIJQ-DFBGVHRSSA-N. The full InChI is InChI=1S/C22H21FN6O5/c1-10-5-12-16(8-28(10)34)27(26-20(12)21(24)32)9-18(31)29-14-6-11(14)7-15(29)22(33)25-13-3-2-4-17(30)19(13)23/h2-5,8,11,14-15,30H,6-7,9H2,1H3,(H2,24,32)(H,25,33)/t11-,14-,15+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(2-fluoro-3-hydroxyphenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methyl-6-oxidopyrazolo[5,4-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 130301784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).