3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide

C28H29FN6O3 — CID 70653076

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)C2=CC3C(c4ccc5nonc5c4)=NNC3C=C2)C1
InChIInChI=1S/C28H29FN6O3/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-9,11-12,16,19-20,23,31H,10,13-15H2,1-2H3,(H,30,36)/t16-,19-,20?,23?/m1/s1
InChIKeyJZTKCSTZUAAEPL-IWUKBDAFSA-N
MW516.58 g/mol
LogP3.19
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide

3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide (PubChem CID 70653076) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide
PubChem CID70653076
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)C2=CC3C(c4ccc5nonc5c4)=NNC3C=C2)C1
InChIInChI=1S/C28H29FN6O3/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-9,11-12,16,19-20,23,31H,10,13-15H2,1-2H3,(H,30,36)/t16-,19-,20?,23?/m1/s1
InChIKeyJZTKCSTZUAAEPL-IWUKBDAFSA-N
XLogP3.19
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide (CID 70653076) is 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)C2=CC3C(c4ccc5nonc5c4)=NNC3C=C2)C1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide?
The InChIKey is JZTKCSTZUAAEPL-IWUKBDAFSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-16-10-19(14-35(13-16)15-21-22(29)4-3-5-26(21)37-2)30-28(36)18-7-8-23-20(11-18)27(32-31-23)17-6-9-24-25(12-17)34-38-33-24/h3-9,11-12,16,19-20,23,31H,10,13-15H2,1-2H3,(H,30,36)/t16-,19-,20?,23?/m1/s1.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide?
3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 70653076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).