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

C43H44F2N6O2 — CID 178164597

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole
SMILESCc1ccc(N2CCC(N3CCN(c4cccc5c(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)nn(C)c45)CC3)C(F)(F)C2)cc1
InChIInChI=1S/C43H44F2N6O2/c1-31-16-18-34(19-17-31)51-23-22-38(43(44,45)30-51)50-26-24-49(25-27-50)37-15-9-14-35-40(47-48(2)41(35)37)36-20-21-39(52-28-32-10-5-3-6-11-32)46-42(36)53-29-33-12-7-4-8-13-33/h3-21,38H,22-30H2,1-2H3
InChIKeyXWHLXCBTCRARJH-UHFFFAOYSA-N
MW714.86 g/mol
LogP8.14
Rot. Bonds10

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

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole (PubChem CID 178164597) has the molecular formula C43H44F2N6O2 and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole
PubChem CID178164597
Molecular FormulaC43H44F2N6O2
Molecular Weight714.86 g/mol
Exact Mass714.35
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole
SMILESCc1ccc(N2CCC(N3CCN(c4cccc5c(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)nn(C)c45)CC3)C(F)(F)C2)cc1
InChIInChI=1S/C43H44F2N6O2/c1-31-16-18-34(19-17-31)51-23-22-38(43(44,45)30-51)50-26-24-49(25-27-50)37-15-9-14-35-40(47-48(2)41(35)37)36-20-21-39(52-28-32-10-5-3-6-11-32)46-42(36)53-29-33-12-7-4-8-13-33/h3-21,38H,22-30H2,1-2H3
InChIKeyXWHLXCBTCRARJH-UHFFFAOYSA-N
XLogP8.14
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole (CID 178164597) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole is Cc1ccc(N2CCC(N3CCN(c4cccc5c(-c6ccc(OCc7ccccc7)nc6OCc6ccccc6)nn(C)c45)CC3)C(F)(F)C2)cc1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The InChIKey is XWHLXCBTCRARJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N6O2/c1-31-16-18-34(19-17-31)51-23-22-38(43(44,45)30-51)50-26-24-49(25-27-50)37-15-9-14-35-40(47-48(2)41(35)37)36-20-21-39(52-28-32-10-5-3-6-11-32)46-42(36)53-29-33-12-7-4-8-13-33/h3-21,38H,22-30H2,1-2H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[3,3-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole has a molecular weight of 714.86 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 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-difluoro-1-(4-methylphenyl)piperidin-4-yl]piperazin-1-yl]-1-methylindazole is sourced from PubChem (CID 178164597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).