5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole

C28H28FN7O — CID 56970506

IUPAC5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)nn2)C1
InChIInChI=1S/C28H28FN7O/c1-18-13-20(10-11-30-18)28-22-14-19(8-9-25(22)31-33-28)26-17-36(34-32-26)21-5-4-12-35(15-21)16-23-24(29)6-3-7-27(23)37-2/h3,6-11,13-14,17,21H,4-5,12,15-16H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyBBBJUTHTPVIMEA-OAQYLSRUSA-N
MW497.58 g/mol
LogP5.18
Rot. Bonds6

About 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole

5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole (PubChem CID 56970506) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
PubChem CID56970506
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)nn2)C1
InChIInChI=1S/C28H28FN7O/c1-18-13-20(10-11-30-18)28-22-14-19(8-9-25(22)31-33-28)26-17-36(34-32-26)21-5-4-12-35(15-21)16-23-24(29)6-3-7-27(23)37-2/h3,6-11,13-14,17,21H,4-5,12,15-16H2,1-2H3,(H,31,33)/t21-/m1/s1
InChIKeyBBBJUTHTPVIMEA-OAQYLSRUSA-N
XLogP5.18
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The IUPAC name of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole (CID 56970506) is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole.
What is the SMILES notation for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The canonical SMILES for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole is COc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)nn2)C1.
What is the InChIKey of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The InChIKey is BBBJUTHTPVIMEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-18-13-20(10-11-30-18)28-22-14-19(8-9-25(22)31-33-28)26-17-36(34-32-26)21-5-4-12-35(15-21)16-23-24(29)6-3-7-27(23)37-2/h3,6-11,13-14,17,21H,4-5,12,15-16H2,1-2H3,(H,31,33)/t21-/m1/s1.
What are the key properties of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole has a molecular weight of 497.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole is sourced from PubChem (CID 56970506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).