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

C28H28FN7O — CID 56971413

IUPAC5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2C)C1
InChIInChI=1S/C28H28FN7O/c1-35-28(20-5-4-14-36(16-20)17-22-23(29)6-3-7-25(22)37-2)31-27(34-35)19-8-9-24-21(15-19)26(33-32-24)18-10-12-30-13-11-18/h3,6-13,15,20H,4-5,14,16-17H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyJLVBMBZSAVGNOA-HXUWFJFHSA-N
MW497.58 g/mol
LogP4.95
Rot. Bonds6

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

5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56971413) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56971413
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2C)C1
InChIInChI=1S/C28H28FN7O/c1-35-28(20-5-4-14-36(16-20)17-22-23(29)6-3-7-25(22)37-2)31-27(34-35)19-8-9-24-21(15-19)26(33-32-24)18-10-12-30-13-11-18/h3,6-13,15,20H,4-5,14,16-17H2,1-2H3,(H,32,33)/t20-/m1/s1
InChIKeyJLVBMBZSAVGNOA-HXUWFJFHSA-N
XLogP4.95
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole (CID 56971413) is 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole is COc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2C)C1.
What is the InChIKey of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is JLVBMBZSAVGNOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-35-28(20-5-4-14-36(16-20)17-22-23(29)6-3-7-25(22)37-2)31-27(34-35)19-8-9-24-21(15-19)26(33-32-24)18-10-12-30-13-11-18/h3,6-13,15,20H,4-5,14,16-17H2,1-2H3,(H,32,33)/t20-/m1/s1.
What are the key properties of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 497.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-methyl-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56971413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).