(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H24FN5O3 — CID 72944035

IUPAC(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2cnccc12
InChIInChI=1S/C21H24FN5O3/c1-11(2)15(22)8-24-21(30)17-7-13-6-16(13)27(17)19(29)10-26-18-9-23-5-4-14(18)20(25-26)12(3)28/h4-5,9,13,16-17H,6-8,10H2,1-3H3,(H,24,30)/t13-,16-,17+/m1/s1
InChIKeyKOQAILGCSAZCJT-XYPHTWIQSA-N
MW413.45 g/mol
LogP2.00
Rot. Bonds6

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

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72944035) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72944035
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)=C(C)C)c2cnccc12
InChIInChI=1S/C21H24FN5O3/c1-11(2)15(22)8-24-21(30)17-7-13-6-16(13)27(17)19(29)10-26-18-9-23-5-4-14(18)20(25-26)12(3)28/h4-5,9,13,16-17H,6-8,10H2,1-3H3,(H,24,30)/t13-,16-,17+/m1/s1
InChIKeyKOQAILGCSAZCJT-XYPHTWIQSA-N
XLogP2.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Factor D inhibitor 6
CID 68283608
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
6-[1-(cyclopropylmethyl)pyrazol-4-yl]-N-[5-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxamide
CID 165129719

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72944035) is (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-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)NCC(F)=C(C)C)c2cnccc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KOQAILGCSAZCJT-XYPHTWIQSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-11(2)15(22)8-24-21(30)17-7-13-6-16(13)27(17)19(29)10-26-18-9-23-5-4-14(18)20(25-26)12(3)28/h4-5,9,13,16-17H,6-8,10H2,1-3H3,(H,24,30)/t13-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72944035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).