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

C33H34ClF3N4O2 — CID 146235148

IUPACtert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(C(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C33H34ClF3N4O2/c1-19(2)20-10-6-7-11-21(20)26-28-23(18-24(34)27(38-28)22-12-8-9-13-25(22)35)31(39-29(26)30(36)37)40-14-16-41(17-15-40)32(42)43-33(3,4)5/h6-13,18-19,30H,14-17H2,1-5H3
InChIKeyRICDSUKTFCJNOB-UHFFFAOYSA-N
MW611.11 g/mol
LogP8.87
Rot. Bonds5

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

tert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235148) has the molecular formula C33H34ClF3N4O2 and a molecular weight of 611.11 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-7-(difluoromethyl)-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-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235148
Molecular FormulaC33H34ClF3N4O2
Molecular Weight611.11 g/mol
Exact Mass610.23
IUPAC Nametert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)c1ccccc1-c1c(C(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C33H34ClF3N4O2/c1-19(2)20-10-6-7-11-21(20)26-28-23(18-24(34)27(38-28)22-12-8-9-13-25(22)35)31(39-29(26)30(36)37)40-14-16-41(17-15-40)32(42)43-33(3,4)5/h6-13,18-19,30H,14-17H2,1-5H3
InChIKeyRICDSUKTFCJNOB-UHFFFAOYSA-N
XLogP8.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-7-(difluoromethyl)-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-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235148) is tert-butyl 4-[3-chloro-7-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is CC(C)c1ccccc1-c1c(C(F)F)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-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is RICDSUKTFCJNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O2/c1-19(2)20-10-6-7-11-21(20)26-28-23(18-24(34)27(38-28)22-12-8-9-13-25(22)35)31(39-29(26)30(36)37)40-14-16-41(17-15-40)32(42)43-33(3,4)5/h6-13,18-19,30H,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 611.11 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).