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

C27H26FN7O — CID 67517547

IUPAC5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n[nH]2)C1
InChIInChI=1S/C27H26FN7O/c1-36-24-6-2-5-22(28)21(24)16-35-13-3-4-19(15-35)27-30-26(33-34-27)18-7-8-23-20(14-18)25(32-31-23)17-9-11-29-12-10-17/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,31,32)(H,30,33,34)/t19-/m1/s1
InChIKeyPFIHEWOCLXSJFB-LJQANCHMSA-N
MW483.55 g/mol
LogP4.94
Rot. Bonds6

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

5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 67517547) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-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]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID67517547
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n[nH]2)C1
InChIInChI=1S/C27H26FN7O/c1-36-24-6-2-5-22(28)21(24)16-35-13-3-4-19(15-35)27-30-26(33-34-27)18-7-8-23-20(14-18)25(32-31-23)17-9-11-29-12-10-17/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,31,32)(H,30,33,34)/t19-/m1/s1
InChIKeyPFIHEWOCLXSJFB-LJQANCHMSA-N
XLogP4.94
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1H-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]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole (CID 67517547) is 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-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]-1H-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]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole is COc1cccc(F)c1CN1CCC[C@@H](c2nc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n[nH]2)C1.
What is the InChIKey of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is PFIHEWOCLXSJFB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-36-24-6-2-5-22(28)21(24)16-35-13-3-4-19(15-35)27-30-26(33-34-27)18-7-8-23-20(14-18)25(32-31-23)17-9-11-29-12-10-17/h2,5-12,14,19H,3-4,13,15-16H2,1H3,(H,31,32)(H,30,33,34)/t19-/m1/s1.
What are the key properties of 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole?
5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 483.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 67517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).