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

C27H24F3N7O — CID 56970958

IUPAC5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CC(n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1
InChIInChI=1S/C27H24F3N7O/c1-38-25-4-2-3-22(28)21(25)14-36-13-19(12-27(29,30)16-36)37-15-24(33-35-37)18-5-6-23-20(11-18)26(34-32-23)17-7-9-31-10-8-17/h2-11,15,19H,12-14,16H2,1H3,(H,32,34)
InChIKeyJLENNLJZVNKYIF-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.11
Rot. Bonds6

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

5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56970958) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56970958
Molecular FormulaC27H24F3N7O
Molecular Weight519.53 g/mol
Exact Mass519.20
IUPAC Name5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOc1cccc(F)c1CN1CC(n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1
InChIInChI=1S/C27H24F3N7O/c1-38-25-4-2-3-22(28)21(25)14-36-13-19(12-27(29,30)16-36)37-15-24(33-35-37)18-5-6-23-20(11-18)26(34-32-23)17-7-9-31-10-8-17/h2-11,15,19H,12-14,16H2,1H3,(H,32,34)
InChIKeyJLENNLJZVNKYIF-UHFFFAOYSA-N
XLogP5.11
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole (CID 56970958) is 5-[1-[5,5-difluoro-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-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole is COc1cccc(F)c1CN1CC(n2cc(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)CC(F)(F)C1.
What is the InChIKey of 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is JLENNLJZVNKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-38-25-4-2-3-22(28)21(25)14-36-13-19(12-27(29,30)16-36)37-15-24(33-35-37)18-5-6-23-20(11-18)26(34-32-23)17-7-9-31-10-8-17/h2-11,15,19H,12-14,16H2,1H3,(H,32,34).
What are the key properties of 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole?
5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 519.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5,5-difluoro-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).