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

C24H33FN6O2 — CID 156600436

IUPAC6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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)cc2)CC1
InChIInChI=1S/C24H33FN6O2/c1-30-9-7-18(8-10-30)33-17-5-3-16(4-6-17)27-24(32)23-20-11-19(15-13-26-31(2)14-15)21(25)12-22(20)28-29-23/h3-6,13-14,18-23,28-29H,7-12H2,1-2H3,(H,27,32)
InChIKeyFQHHXOLZTLNSGP-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.21
Rot. Bonds5

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

6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600436) has the molecular formula C24H33FN6O2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600436
Molecular FormulaC24H33FN6O2
Molecular Weight456.57 g/mol
Exact Mass456.26
IUPAC Name6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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)cc2)CC1
InChIInChI=1S/C24H33FN6O2/c1-30-9-7-18(8-10-30)33-17-5-3-16(4-6-17)27-24(32)23-20-11-19(15-13-26-31(2)14-15)21(25)12-22(20)28-29-23/h3-6,13-14,18-23,28-29H,7-12H2,1-2H3,(H,27,32)
InChIKeyFQHHXOLZTLNSGP-UHFFFAOYSA-N
XLogP2.21
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600436) is 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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-[4-(1-methylpiperidin-4-yl)oxyphenyl]-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)cc2)CC1.
What is the InChIKey of 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is FQHHXOLZTLNSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O2/c1-30-9-7-18(8-10-30)33-17-5-3-16(4-6-17)27-24(32)23-20-11-19(15-13-26-31(2)14-15)21(25)12-22(20)28-29-23/h3-6,13-14,18-23,28-29H,7-12H2,1-2H3,(H,27,32).
What are the key properties of 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).