5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide

C22H24FN5O2 — CID 165436764

IUPAC5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
SMILESCOc1cc(F)cc(C2NNC3CCC(NC(=O)c4ncc(C#N)cc4C)CC32)c1
InChIInChI=1S/C22H24FN5O2/c1-12-5-13(10-24)11-25-20(12)22(29)26-16-3-4-19-18(9-16)21(28-27-19)14-6-15(23)8-17(7-14)30-2/h5-8,11,16,18-19,21,27-28H,3-4,9H2,1-2H3,(H,26,29)
InChIKeyNPCIPDJHZURFEK-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.53
Rot. Bonds4

About 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide

5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide (PubChem CID 165436764) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
PubChem CID165436764
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
SMILESCOc1cc(F)cc(C2NNC3CCC(NC(=O)c4ncc(C#N)cc4C)CC32)c1
InChIInChI=1S/C22H24FN5O2/c1-12-5-13(10-24)11-25-20(12)22(29)26-16-3-4-19-18(9-16)21(28-27-19)14-6-15(23)8-17(7-14)30-2/h5-8,11,16,18-19,21,27-28H,3-4,9H2,1-2H3,(H,26,29)
InChIKeyNPCIPDJHZURFEK-UHFFFAOYSA-N
XLogP2.53
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

5-cyano-3-methyl-N-[3-(6-methyl-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
CID 165436773
5-cyano-3-methyl-N-(3-pyridazin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)pyridine-2-carboxamide
CID 165436956
5-cyano-N-[3-(2-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
CID 165436808
N-[3-(5-chloro-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 165436827
5-cyano-3-methyl-N-[3-[6-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
CID 165436778
5-cyano-N-[3-(4-cyanothiophen-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
CID 165436835
5-cyano-3-methyl-N-[3-(2-methyl-1,3-oxazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
CID 165436834
5-cyano-3-methyl-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
CID 165436751
5-cyano-N-[3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide
CID 165436825
5-cyano-N-(3-imidazol-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-3-methylpyridine-2-carboxamide
CID 165436831
2-cyano-3-fluoro-N-[3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-4-carboxamide
CID 165436870
5-cyano-3,4-dimethyl-N-[3-[(E)-prop-1-enyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]pyridine-2-carboxamide
CID 165436935

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide (CID 165436764) is 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide is COc1cc(F)cc(C2NNC3CCC(NC(=O)c4ncc(C#N)cc4C)CC32)c1.
What is the InChIKey of 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide?
The InChIKey is NPCIPDJHZURFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-12-5-13(10-24)11-25-20(12)22(29)26-16-3-4-19-18(9-16)21(28-27-19)14-6-15(23)8-17(7-14)30-2/h5-8,11,16,18-19,21,27-28H,3-4,9H2,1-2H3,(H,26,29).
What are the key properties of 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide?
5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-(3-fluoro-5-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 165436764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).