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

C23H32FN7O2 — CID 156600453

IUPAC6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1
InChIInChI=1S/C23H32FN7O2/c1-30-7-5-16(6-8-30)33-21-4-3-15(12-25-21)27-23(32)22-18-9-17(14-11-26-31(2)13-14)19(24)10-20(18)28-29-22/h3-4,11-13,16-20,22,28-29H,5-10H2,1-2H3,(H,27,32)
InChIKeyXSLWCKMBZIAEGX-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.60
Rot. Bonds5

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

6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600453) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600453
Molecular FormulaC23H32FN7O2
Molecular Weight457.55 g/mol
Exact Mass457.26
IUPAC Name6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(Oc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1
InChIInChI=1S/C23H32FN7O2/c1-30-7-5-16(6-8-30)33-21-4-3-15(12-25-21)27-23(32)22-18-9-17(14-11-26-31(2)13-14)19(24)10-20(18)28-29-22/h3-4,11-13,16-20,22,28-29H,5-10H2,1-2H3,(H,27,32)
InChIKeyXSLWCKMBZIAEGX-UHFFFAOYSA-N
XLogP1.60
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600453) is 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-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-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCC(Oc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cn2)CC1.
What is the InChIKey of 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is XSLWCKMBZIAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-30-7-5-16(6-8-30)33-21-4-3-15(12-25-21)27-23(32)22-18-9-17(14-11-26-31(2)13-14)19(24)10-20(18)28-29-22/h3-4,11-13,16-20,22,28-29H,5-10H2,1-2H3,(H,27,32).
What are the key properties of 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-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 457.55 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-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 156600453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).