(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H19F4N5O4 — CID 118796765

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ncccc12
InChIInChI=1S/C23H19F4N5O4/c1-11(33)20-13-4-3-7-28-21(13)31(30-20)10-18(34)32-15-8-12(15)9-16(32)22(35)29-14-5-2-6-17(19(14)24)36-23(25,26)27/h2-7,12,15-16H,8-10H2,1H3,(H,29,35)/t12-,15-,16+/m1/s1
InChIKeyQVWOOBAJGWDJCV-WQVCFCJDSA-N
MW505.43 g/mol
LogP3.30
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796765) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796765
Molecular FormulaC23H19F4N5O4
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ncccc12
InChIInChI=1S/C23H19F4N5O4/c1-11(33)20-13-4-3-7-28-21(13)31(30-20)10-18(34)32-15-8-12(15)9-16(32)22(35)29-14-5-2-6-17(19(14)24)36-23(25,26)27/h2-7,12,15-16H,8-10H2,1H3,(H,29,35)/t12-,15-,16+/m1/s1
InChIKeyQVWOOBAJGWDJCV-WQVCFCJDSA-N
XLogP3.30
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

Tak-593
CID 24767976
4-(azetidine-1-carbonyl)-N-[2-[3-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 57378844
N-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-B]pyridazin-6-Yl}oxy)phenyl]-1,3-Dimethyl-1h-Pyrazole-5-Carboxamide
CID 57505507
N-[5-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 24767979
N-[5-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25123227
n-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,5-dimethyl-1h-pyrazole-3-carboxamide
CID 57505514
4-(azetidine-1-carbonyl)-N-[2-[2-(fluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methylpyrazole-5-carboxamide
CID 165414866
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
4-(3-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 9966486
methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 10002457
N-[3-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25127856
N-[5-({2-[(cyclopropylcarbonyl)amino][1,2,4]triazolo[1,5-a]pyridin-6-yl}oxy)-2-methylphenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 25127857

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796765) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ncccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QVWOOBAJGWDJCV-WQVCFCJDSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c1-11(33)20-13-4-3-7-28-21(13)31(30-20)10-18(34)32-15-8-12(15)9-16(32)22(35)29-14-5-2-6-17(19(14)24)36-23(25,26)27/h2-7,12,15-16H,8-10H2,1H3,(H,29,35)/t12-,15-,16+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).