5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole

C27H25F2N7 — CID 56971177

IUPAC5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4n[nH]c([C@@H]5CCCN(Cc6c(F)cccc6F)C5)n4)cc23)ccn1
InChIInChI=1S/C27H25F2N7/c1-16-12-17(9-10-30-16)25-20-13-18(7-8-24(20)32-33-25)26-31-27(35-34-26)19-4-3-11-36(14-19)15-21-22(28)5-2-6-23(21)29/h2,5-10,12-13,19H,3-4,11,14-15H2,1H3,(H,32,33)(H,31,34,35)/t19-/m1/s1
InChIKeyAUKAISXQKNLATQ-LJQANCHMSA-N
MW485.54 g/mol
LogP5.38
Rot. Bonds5

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

5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole (PubChem CID 56971177) has the molecular formula C27H25F2N7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole.

Molecular Properties

Compound Name5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
PubChem CID56971177
Molecular FormulaC27H25F2N7
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4n[nH]c([C@@H]5CCCN(Cc6c(F)cccc6F)C5)n4)cc23)ccn1
InChIInChI=1S/C27H25F2N7/c1-16-12-17(9-10-30-16)25-20-13-18(7-8-24(20)32-33-25)26-31-27(35-34-26)19-4-3-11-36(14-19)15-21-22(28)5-2-6-23(21)29/h2,5-10,12-13,19H,3-4,11,14-15H2,1H3,(H,32,33)(H,31,34,35)/t19-/m1/s1
InChIKeyAUKAISXQKNLATQ-LJQANCHMSA-N
XLogP5.38
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The IUPAC name of 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole (CID 56971177) is 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole.
What is the SMILES notation for 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The canonical SMILES for 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole is Cc1cc(-c2n[nH]c3ccc(-c4n[nH]c([C@@H]5CCCN(Cc6c(F)cccc6F)C5)n4)cc23)ccn1.
What is the InChIKey of 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
The InChIKey is AUKAISXQKNLATQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F2N7/c1-16-12-17(9-10-30-16)25-20-13-18(7-8-24(20)32-33-25)26-31-27(35-34-26)19-4-3-11-36(14-19)15-21-22(28)5-2-6-23(21)29/h2,5-10,12-13,19H,3-4,11,14-15H2,1H3,(H,32,33)(H,31,34,35)/t19-/m1/s1.
What are the key properties of 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole?
5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole has a molecular weight of 485.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole is sourced from PubChem (CID 56971177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).