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

C36H38FN5O4 — CID 170321434

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-21-19-41(20-22-42)29-17-15-27-32(39-40(4)33(27)31(29)37)28-16-18-30(44-23-25-11-7-5-8-12-25)38-34(28)45-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3
InChIKeyJVJKGHZNMXTLPR-UHFFFAOYSA-N
MW623.73 g/mol
LogP6.99
Rot. Bonds8

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

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (PubChem CID 170321434) 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]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
PubChem CID170321434
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-21-19-41(20-22-42)29-17-15-27-32(39-40(4)33(27)31(29)37)28-16-18-30(44-23-25-11-7-5-8-12-25)38-34(28)45-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3
InChIKeyJVJKGHZNMXTLPR-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]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate (CID 170321434) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c21.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
The InChIKey is JVJKGHZNMXTLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-36(2,3)46-35(43)42-21-19-41(20-22-42)29-17-15-27-32(39-40(4)33(27)31(29)37)28-16-18-30(44-23-25-11-7-5-8-12-25)38-34(28)45-24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-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]-7-fluoro-1-methylindazol-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170321434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).