tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

C33H33ClFN5O2 — CID 146235339

IUPACtert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(C#N)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C33H33ClFN5O2/c1-20(2)21-10-6-7-11-22(21)28-27(19-36)37-31(39-14-16-40(17-15-39)32(41)42-33(3,4)5)24-18-25(34)29(38-30(24)28)23-12-8-9-13-26(23)35/h6-13,18,20H,14-17H2,1-5H3
InChIKeyZVHBZTYVDJPVOP-UHFFFAOYSA-N
MW586.11 g/mol
LogP7.81
Rot. Bonds4

About tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235339) has the molecular formula C33H33ClFN5O2 and a molecular weight of 586.11 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235339
Molecular FormulaC33H33ClFN5O2
Molecular Weight586.11 g/mol
Exact Mass585.23
IUPAC Nametert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(C#N)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C33H33ClFN5O2/c1-20(2)21-10-6-7-11-22(21)28-27(19-36)37-31(39-14-16-40(17-15-39)32(41)42-33(3,4)5)24-18-25(34)29(38-30(24)28)23-12-8-9-13-26(23)35/h6-13,18,20H,14-17H2,1-5H3
InChIKeyZVHBZTYVDJPVOP-UHFFFAOYSA-N
XLogP7.81
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235339) is tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is CC(C)c1ccccc1-c1c(C#N)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is ZVHBZTYVDJPVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O2/c1-20(2)21-10-6-7-11-22(21)28-27(19-36)37-31(39-14-16-40(17-15-39)32(41)42-33(3,4)5)24-18-25(34)29(38-30(24)28)23-12-8-9-13-26(23)35/h6-13,18,20H,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 586.11 g/mol, XLogP of 7.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-7-cyano-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).