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

C27H26FN7O — CID 56970503

IUPAC5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C27H26FN7O/c1-36-26-6-2-5-23(28)22(26)16-34-13-3-4-20(15-34)35-17-25(31-33-35)19-7-8-24-21(14-19)27(32-30-24)18-9-11-29-12-10-18/h2,5-12,14,17,20H,3-4,13,15-16H2,1H3,(H,30,32)/t20-/m1/s1
InChIKeyDFEVLHUDKIUQHJ-HXUWFJFHSA-N
MW483.55 g/mol
LogP4.87
Rot. Bonds6

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

5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56970503) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56970503
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C27H26FN7O/c1-36-26-6-2-5-23(28)22(26)16-34-13-3-4-20(15-34)35-17-25(31-33-35)19-7-8-24-21(14-19)27(32-30-24)18-9-11-29-12-10-18/h2,5-12,14,17,20H,3-4,13,15-16H2,1H3,(H,30,32)/t20-/m1/s1
InChIKeyDFEVLHUDKIUQHJ-HXUWFJFHSA-N
XLogP4.87
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.87
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-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (CID 56970503) is 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole is COc1cccc(F)c1CN1CCC[C@@H](n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1.
What is the InChIKey of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is DFEVLHUDKIUQHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-36-26-6-2-5-23(28)22(26)16-34-13-3-4-20(15-34)35-17-25(31-33-35)19-7-8-24-21(14-19)27(32-30-24)18-9-11-29-12-10-18/h2,5-12,14,17,20H,3-4,13,15-16H2,1H3,(H,30,32)/t20-/m1/s1.
What are the key properties of 5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
5-[1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 483.55 g/mol, XLogP of 4.87, 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-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56970503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).