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

C25H35FN6O2 — CID 156600438

IUPAC5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCc1c(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cnn1C
InChIInChI=1S/C25H35FN6O2/c1-15-21(14-27-32(15)3)19-12-20-23(13-22(19)26)29-30-24(20)25(33)28-16-4-6-17(7-5-16)34-18-8-10-31(2)11-9-18/h4-7,14,18-20,22-24,29-30H,8-13H2,1-3H3,(H,28,33)
InChIKeyIDVWYNMKHWLYRW-UHFFFAOYSA-N
MW470.59 g/mol
LogP2.52
Rot. Bonds5

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

5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600438) has the molecular formula C25H35FN6O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600438
Molecular FormulaC25H35FN6O2
Molecular Weight470.59 g/mol
Exact Mass470.28
IUPAC Name5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCc1c(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cnn1C
InChIInChI=1S/C25H35FN6O2/c1-15-21(14-27-32(15)3)19-12-20-23(13-22(19)26)29-30-24(20)25(33)28-16-4-6-17(7-5-16)34-18-8-10-31(2)11-9-18/h4-7,14,18-20,22-24,29-30H,8-13H2,1-3H3,(H,28,33)
InChIKeyIDVWYNMKHWLYRW-UHFFFAOYSA-N
XLogP2.52
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600438) is 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is Cc1c(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cnn1C.
What is the InChIKey of 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is IDVWYNMKHWLYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN6O2/c1-15-21(14-27-32(15)3)19-12-20-23(13-22(19)26)29-30-24(20)25(33)28-16-4-6-17(7-5-16)34-18-8-10-31(2)11-9-18/h4-7,14,18-20,22-24,29-30H,8-13H2,1-3H3,(H,28,33).
What are the key properties of 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,5-dimethylpyrazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).