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

C23H32FN7O — CID 156600463

IUPAC6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)c2)CC1
InChIInChI=1S/C23H32FN7O/c1-29-6-8-31(9-7-29)17-5-3-4-16(10-17)26-23(32)22-19-11-18(15-13-25-30(2)14-15)20(24)12-21(19)27-28-22/h3-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-2H3,(H,26,32)
InChIKeyJAPSHSHKMNUMPN-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.49
Rot. Bonds4

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

6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600463) has the molecular formula C23H32FN7O and a molecular weight of 441.56 g/mol. Its IUPAC name is 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600463
Molecular FormulaC23H32FN7O
Molecular Weight441.56 g/mol
Exact Mass441.27
IUPAC Name6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)c2)CC1
InChIInChI=1S/C23H32FN7O/c1-29-6-8-31(9-7-29)17-5-3-4-16(10-17)26-23(32)22-19-11-18(15-13-25-30(2)14-15)20(24)12-21(19)27-28-22/h3-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-2H3,(H,26,32)
InChIKeyJAPSHSHKMNUMPN-UHFFFAOYSA-N
XLogP1.49
TPSA77.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-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-[3-(4-methylpiperazin-1-yl)phenyl]-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-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600463) is 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-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-[3-(4-methylpiperazin-1-yl)phenyl]-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-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCN(c2cccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)c2)CC1.
What is the InChIKey of 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is JAPSHSHKMNUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O/c1-29-6-8-31(9-7-29)17-5-3-4-16(10-17)26-23(32)22-19-11-18(15-13-25-30(2)14-15)20(24)12-21(19)27-28-22/h3-5,10,13-14,18-22,27-28H,6-9,11-12H2,1-2H3,(H,26,32).
What are the key properties of 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).