3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole

C36H38F2N6O2 — CID 178164479

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCNCC4(F)F)CC3)c21
InChIInChI=1S/C36H38F2N6O2/c1-42-34-28(13-8-14-30(34)43-19-21-44(22-20-43)31-17-18-39-25-36(31,37)38)33(41-42)29-15-16-32(45-23-26-9-4-2-5-10-26)40-35(29)46-24-27-11-6-3-7-12-27/h2-16,31,39H,17-25H2,1H3
InChIKeyXBBRSIBALYCBFX-UHFFFAOYSA-N
MW624.74 g/mol
LogP5.91
Rot. Bonds9

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole (PubChem CID 178164479) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole
PubChem CID178164479
Molecular FormulaC36H38F2N6O2
Molecular Weight624.74 g/mol
Exact Mass624.30
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCNCC4(F)F)CC3)c21
InChIInChI=1S/C36H38F2N6O2/c1-42-34-28(13-8-14-30(34)43-19-21-44(22-20-43)31-17-18-39-25-36(31,37)38)33(41-42)29-15-16-32(45-23-26-9-4-2-5-10-26)40-35(29)46-24-27-11-6-3-7-12-27/h2-16,31,39H,17-25H2,1H3
InChIKeyXBBRSIBALYCBFX-UHFFFAOYSA-N
XLogP5.91
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole (CID 178164479) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCNCC4(F)F)CC3)c21.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole?
The InChIKey is XBBRSIBALYCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-42-34-28(13-8-14-30(34)43-19-21-44(22-20-43)31-17-18-39-25-36(31,37)38)33(41-42)29-15-16-32(45-23-26-9-4-2-5-10-26)40-35(29)46-24-27-11-6-3-7-12-27/h2-16,31,39H,17-25H2,1H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole has a molecular weight of 624.74 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-1-methylindazole is sourced from PubChem (CID 178164479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).