tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate

C41H47FN6O4 — CID 178164619

IUPACtert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21
InChIInChI=1S/C41H47FN6O4/c1-41(2,3)52-40(49)48-21-20-34(33(42)26-48)46-22-24-47(25-23-46)35-17-11-16-31-37(44-45(4)38(31)35)32-18-19-36(50-27-29-12-7-5-8-13-29)43-39(32)51-28-30-14-9-6-10-15-30/h5-19,33-34H,20-28H2,1-4H3
InChIKeyHWHQFQNLFBLRSN-UHFFFAOYSA-N
MW706.86 g/mol
LogP7.26
Rot. Bonds9

About tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 178164619) has the molecular formula C41H47FN6O4 and a molecular weight of 706.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID178164619
Molecular FormulaC41H47FN6O4
Molecular Weight706.86 g/mol
Exact Mass706.36
IUPAC Nametert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21
InChIInChI=1S/C41H47FN6O4/c1-41(2,3)52-40(49)48-21-20-34(33(42)26-48)46-22-24-47(25-23-46)35-17-11-16-31-37(44-45(4)38(31)35)32-18-19-36(50-27-29-12-7-5-8-13-29)43-39(32)51-28-30-14-9-6-10-15-30/h5-19,33-34H,20-28H2,1-4H3
InChIKeyHWHQFQNLFBLRSN-UHFFFAOYSA-N
XLogP7.26
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.86
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate (CID 178164619) is tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cccc(N3CCN(C4CCN(C(=O)OC(C)(C)C)CC4F)CC3)c21.
What is the InChIKey of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is HWHQFQNLFBLRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN6O4/c1-41(2,3)52-40(49)48-21-20-34(33(42)26-48)46-22-24-47(25-23-46)35-17-11-16-31-37(44-45(4)38(31)35)32-18-19-36(50-27-29-12-7-5-8-13-29)43-39(32)51-28-30-14-9-6-10-15-30/h5-19,33-34H,20-28H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 706.86 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperazin-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178164619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).