tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate

C36H38FN5O4 — CID 170322101

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-19-17-41(18-20-42)31-22-30-28(21-29(31)37)33(39-40(30)4)27-15-16-32(44-23-25-11-7-5-8-12-25)38-34(27)45-24-26-13-9-6-10-14-26/h5-16,21-22H,17-20,23-24H2,1-4H3
InChIKeyYNAMPKBYHLSHTB-UHFFFAOYSA-N
MW623.73 g/mol
LogP6.99
Rot. Bonds8

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (PubChem CID 170322101) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
PubChem CID170322101
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-19-17-41(18-20-42)31-22-30-28(21-29(31)37)33(39-40(30)4)27-15-16-32(44-23-25-11-7-5-8-12-25)38-34(27)45-24-26-13-9-6-10-14-26/h5-16,21-22H,17-20,23-24H2,1-4H3
InChIKeyYNAMPKBYHLSHTB-UHFFFAOYSA-N
XLogP6.99
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (CID 170322101) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The InChIKey is YNAMPKBYHLSHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-19-17-41(18-20-42)31-22-30-28(21-29(31)37)33(39-40(30)4)27-15-16-32(44-23-25-11-7-5-8-12-25)38-34(27)45-24-26-13-9-6-10-14-26/h5-16,21-22H,17-20,23-24H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate has a molecular weight of 623.73 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-5-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170322101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).