3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole

C48H54BFN6O4 — CID 178164641

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN([C@H]4CCN(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)C[C@H]4F)CC3)c21
InChIInChI=1S/C48H54BFN6O4/c1-47(2)48(3,4)60-49(59-47)36-19-21-37(22-20-36)56-26-25-41(40(50)31-56)54-27-29-55(30-28-54)42-18-12-17-38-44(52-53(5)45(38)42)39-23-24-43(57-32-34-13-8-6-9-14-34)51-46(39)58-33-35-15-10-7-11-16-35/h6-24,40-41H,25-33H2,1-5H3/t40-,41+/m1/s1
InChIKeyRMKAEFMMRDTSTJ-ZFESHMOZSA-N
MW808.81 g/mol
LogP7.83
Rot. Bonds11

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole (PubChem CID 178164641) has the molecular formula C48H54BFN6O4 and a molecular weight of 808.81 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole
PubChem CID178164641
Molecular FormulaC48H54BFN6O4
Molecular Weight808.81 g/mol
Exact Mass808.43
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN([C@H]4CCN(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)C[C@H]4F)CC3)c21
InChIInChI=1S/C48H54BFN6O4/c1-47(2)48(3,4)60-49(59-47)36-19-21-37(22-20-36)56-26-25-41(40(50)31-56)54-27-29-55(30-28-54)42-18-12-17-38-44(52-53(5)45(38)42)39-23-24-43(57-32-34-13-8-6-9-14-34)51-46(39)58-33-35-15-10-7-11-16-35/h6-24,40-41H,25-33H2,1-5H3/t40-,41+/m1/s1
InChIKeyRMKAEFMMRDTSTJ-ZFESHMOZSA-N
XLogP7.83
TPSA77.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.81
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole (CID 178164641) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN([C@H]4CCN(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)C[C@H]4F)CC3)c21.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
The InChIKey is RMKAEFMMRDTSTJ-ZFESHMOZSA-N. The full InChI is InChI=1S/C48H54BFN6O4/c1-47(2)48(3,4)60-49(59-47)36-19-21-37(22-20-36)56-26-25-41(40(50)31-56)54-27-29-55(30-28-54)42-18-12-17-38-44(52-53(5)45(38)42)39-23-24-43(57-32-34-13-8-6-9-14-34)51-46(39)58-33-35-15-10-7-11-16-35/h6-24,40-41H,25-33H2,1-5H3/t40-,41+/m1/s1.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole has a molecular weight of 808.81 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-[4-[(3R,4S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]piperazin-1-yl]-1-methylindazole is sourced from PubChem (CID 178164641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).