6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C22H31FN8O — CID 156600452

IUPAC6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1
InChIInChI=1S/C22H31FN8O/c1-29-5-7-31(8-6-29)20-4-3-15(12-24-20)26-22(32)21-17-9-16(14-11-25-30(2)13-14)18(23)10-19(17)27-28-21/h3-4,11-13,16-19,21,27-28H,5-10H2,1-2H3,(H,26,32)
InChIKeyGMGFAWSGHXHWCG-UHFFFAOYSA-N
MW442.54 g/mol
LogP0.88
Rot. Bonds4

About 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600452) has the molecular formula C22H31FN8O and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600452
Molecular FormulaC22H31FN8O
Molecular Weight442.54 g/mol
Exact Mass442.26
IUPAC Name6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1
InChIInChI=1S/C22H31FN8O/c1-29-5-7-31(8-6-29)20-4-3-15(12-24-20)26-22(32)21-17-9-16(14-11-25-30(2)13-14)18(23)10-19(17)27-28-21/h3-4,11-13,16-19,21,27-28H,5-10H2,1-2H3,(H,26,32)
InChIKeyGMGFAWSGHXHWCG-UHFFFAOYSA-N
XLogP0.88
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600452) is 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCN(c2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1.
What is the InChIKey of 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is GMGFAWSGHXHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN8O/c1-29-5-7-31(8-6-29)20-4-3-15(12-24-20)26-22(32)21-17-9-16(14-11-25-30(2)13-14)18(23)10-19(17)27-28-21/h3-4,11-13,16-19,21,27-28H,5-10H2,1-2H3,(H,26,32).
What are the key properties of 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).