N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide

C18H17F3N6O2 — CID 169111191

IUPACN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12
InChIInChI=1S/C18H17F3N6O2/c1-9(10-3-5-11(6-4-10)18(19,20)21)27(2)17(29)16(28)25-13-8-23-15(22)12-7-24-26-14(12)13/h3-9H,1-2H3,(H2,22,23)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKeyOINIYYUSEMFTHV-SECBINFHSA-N
MW406.37 g/mol
LogP2.72
Rot. Bonds3

About N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide

N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide (PubChem CID 169111191) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
PubChem CID169111191
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12
InChIInChI=1S/C18H17F3N6O2/c1-9(10-3-5-11(6-4-10)18(19,20)21)27(2)17(29)16(28)25-13-8-23-15(22)12-7-24-26-14(12)13/h3-9H,1-2H3,(H2,22,23)(H,24,26)(H,25,28)/t9-/m1/s1
InChIKeyOINIYYUSEMFTHV-SECBINFHSA-N
XLogP2.72
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Methylpyridin-4-Yl)-1~{h}-Pyrazolo[4,3-C]pyridin-6-Yl]-3-(Phenylmethyl)urea
CID 71555247
N-(5-Phenyl-1H-pyrazolo[3,4-c]pyridin-3-yl)butanamide
CID 6539526
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-phenylethyl)urea
CID 71555243
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555244
1-[(1R)-1-phenylethyl]-3-(3-propyl-2H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 71555392
1-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555465
(R)-1-(3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
CID 71555466
1-[3-(2,6-dimethyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555534
1-[3-(6-methylpyridazin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044553
1-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044895
2-anilino-N-(5-anilino-1H-pyrazolo[3,4-c]pyridin-3-yl)acetamide
CID 168291120
(2R)-1-[1-(4-fluorophenyl)cyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168298107

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide?
The IUPAC name of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide (CID 169111191) is N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide.
What is the SMILES notation for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide?
The canonical SMILES for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide is C[C@H](c1ccc(C(F)(F)F)cc1)N(C)C(=O)C(=O)Nc1cnc(N)c2cn[nH]c12.
What is the InChIKey of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide?
The InChIKey is OINIYYUSEMFTHV-SECBINFHSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-9(10-3-5-11(6-4-10)18(19,20)21)27(2)17(29)16(28)25-13-8-23-15(22)12-7-24-26-14(12)13/h3-9H,1-2H3,(H2,22,23)(H,24,26)(H,25,28)/t9-/m1/s1.
What are the key properties of N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide?
N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide has a molecular weight of 406.37 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1H-pyrazolo[4,5-c]pyridin-7-yl)-N'-methyl-N'-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide is sourced from PubChem (CID 169111191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).