1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid

C21H17F3N6O4 — CID 140679255

IUPAC1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccccc12
InChIInChI=1S/C21H17F3N6O4/c22-21(23,24)15-7-25-8-16(26-15)27-19(32)14-6-10-5-13(10)30(14)17(31)9-29-12-4-2-1-3-11(12)18(28-29)20(33)34/h1-4,7-8,10,13-14H,5-6,9H2,(H,33,34)(H,26,27,32)/t10-,13-,14+/m1/s1
InChIKeyZEKPBMJFIPSTIF-HONMWMINSA-N
MW474.40 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid

1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid (PubChem CID 140679255) has the molecular formula C21H17F3N6O4 and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid
PubChem CID140679255
Molecular FormulaC21H17F3N6O4
Molecular Weight474.40 g/mol
Exact Mass474.13
IUPAC Name1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccccc12
InChIInChI=1S/C21H17F3N6O4/c22-21(23,24)15-7-25-8-16(26-15)27-19(32)14-6-10-5-13(10)30(14)17(31)9-29-12-4-2-1-3-11(12)18(28-29)20(33)34/h1-4,7-8,10,13-14H,5-6,9H2,(H,33,34)(H,26,27,32)/t10-,13-,14+/m1/s1
InChIKeyZEKPBMJFIPSTIF-HONMWMINSA-N
XLogP2.17
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid with MolForge

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Related Compounds

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
5-[6-[6-(Propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]pyridine-2-carboxylic acid
CID 145971051
1-[2-[(1R,3S,5R)-3-[[6-(2,6-difluorophenyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009307
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyridin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009426
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796768
(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118796771
(2S)-2-[[1-(difluoromethyl)indazole-5-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192669
2-[4-[5-[(1-Ethylpyrazol-4-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-10-fluoro-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
CID 164749678
1-methyl-4-[4-[(1-methylpyrrolo[2,3-c]pyridin-7-yl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylic acid
CID 86279238
1-(Cyclopropylmethyl)-3-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-3-YL]-1H,2H,3H-imidazo[4,5-B]pyridin-2-one
CID 124073925
1-(2-((2S,4R)-4-fluoro-2-(5-hydroxypyridin-2-ylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(pyridazin-4-yl)-1H-indazole-3-carboxamide
CID 118323635
US12473304, Example 382
CID 156829839

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid (CID 140679255) is 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid is O=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccccc12.
What is the InChIKey of 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid?
The InChIKey is ZEKPBMJFIPSTIF-HONMWMINSA-N. The full InChI is InChI=1S/C21H17F3N6O4/c22-21(23,24)15-7-25-8-16(26-15)27-19(32)14-6-10-5-13(10)30(14)17(31)9-29-12-4-2-1-3-11(12)18(28-29)20(33)34/h1-4,7-8,10,13-14H,5-6,9H2,(H,33,34)(H,26,27,32)/t10-,13-,14+/m1/s1.
What are the key properties of 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid?
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid has a molecular weight of 474.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxylic acid is sourced from PubChem (CID 140679255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).