(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol

C26H23F2N7O — CID 139472520

IUPAC(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol
SMILESOC(c1c(F)cccc1F)N1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C26H23F2N7O/c27-20-4-1-5-21(28)24(20)26(36)34-12-2-3-17(14-34)23-15-35(33-31-23)18-6-7-22-19(13-18)25(32-30-22)16-8-10-29-11-9-16/h1,4-11,13,15,17,26,36H,2-3,12,14H2,(H,30,32)/t17-,26?/m1/s1
InChIKeyAJGAPEHDUFCJBS-SIHBAMTISA-N
MW487.51 g/mol
LogP4.35
Rot. Bonds5

About (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol

(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol (PubChem CID 139472520) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol
PubChem CID139472520
Molecular FormulaC26H23F2N7O
Molecular Weight487.51 g/mol
Exact Mass487.19
IUPAC Name(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol
SMILESOC(c1c(F)cccc1F)N1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C26H23F2N7O/c27-20-4-1-5-21(28)24(20)26(36)34-12-2-3-17(14-34)23-15-35(33-31-23)18-6-7-22-19(13-18)25(32-30-22)16-8-10-29-11-9-16/h1,4-11,13,15,17,26,36H,2-3,12,14H2,(H,30,32)/t17-,26?/m1/s1
InChIKeyAJGAPEHDUFCJBS-SIHBAMTISA-N
XLogP4.35
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol?
The IUPAC name of (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol (CID 139472520) is (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol.
What is the SMILES notation for (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol?
The canonical SMILES for (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol is OC(c1c(F)cccc1F)N1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1.
What is the InChIKey of (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol?
The InChIKey is AJGAPEHDUFCJBS-SIHBAMTISA-N. The full InChI is InChI=1S/C26H23F2N7O/c27-20-4-1-5-21(28)24(20)26(36)34-12-2-3-17(14-34)23-15-35(33-31-23)18-6-7-22-19(13-18)25(32-30-22)16-8-10-29-11-9-16/h1,4-11,13,15,17,26,36H,2-3,12,14H2,(H,30,32)/t17-,26?/m1/s1.
What are the key properties of (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol?
(2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol has a molecular weight of 487.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[(3R)-3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-4-yl]piperidin-1-yl]methanol is sourced from PubChem (CID 139472520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).