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

C24H32FN5O2S — CID 156600477

IUPAC6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCc1ncc(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)s1
InChIInChI=1S/C24H32FN5O2S/c1-14-26-13-22(33-14)18-11-19-21(12-20(18)25)28-29-23(19)24(31)27-15-3-5-16(6-4-15)32-17-7-9-30(2)10-8-17/h3-6,13,17-21,23,28-29H,7-12H2,1-2H3,(H,27,31)
InChIKeyIXTFDHHELRLSGS-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.24
Rot. Bonds5

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

6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600477) has the molecular formula C24H32FN5O2S and a molecular weight of 473.62 g/mol. Its IUPAC name is 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600477
Molecular FormulaC24H32FN5O2S
Molecular Weight473.62 g/mol
Exact Mass473.23
IUPAC Name6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCc1ncc(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)s1
InChIInChI=1S/C24H32FN5O2S/c1-14-26-13-22(33-14)18-11-19-21(12-20(18)25)28-29-23(19)24(31)27-15-3-5-16(6-4-15)32-17-7-9-30(2)10-8-17/h3-6,13,17-21,23,28-29H,7-12H2,1-2H3,(H,27,31)
InChIKeyIXTFDHHELRLSGS-UHFFFAOYSA-N
XLogP3.24
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600477) is 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is Cc1ncc(C2CC3C(CC2F)NNC3C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)s1.
What is the InChIKey of 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is IXTFDHHELRLSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2S/c1-14-26-13-22(33-14)18-11-19-21(12-20(18)25)28-29-23(19)24(31)27-15-3-5-16(6-4-15)32-17-7-9-30(2)10-8-17/h3-6,13,17-21,23,28-29H,7-12H2,1-2H3,(H,27,31).
What are the key properties of 6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 3.24, 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-(2-methyl-1,3-thiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).