1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate

C33H36ClFN6O5 — CID 150327181

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H36ClFN6O5/c1-33(2,3)46-32(43)40-13-12-39(19-28(40)31(42)44-4)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(29-7-5-6-14-45-29)38-30(23)22-15-20(34)8-9-24(22)35/h8-11,15-18,28-29H,5-7,12-14,19H2,1-4H3/t28-,29?/m1/s1
InChIKeyGOWZHMDLIGULOV-FICMROCWSA-N
MW651.14 g/mol
LogP6.25
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate (PubChem CID 150327181) has the molecular formula C33H36ClFN6O5 and a molecular weight of 651.14 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate
PubChem CID150327181
Molecular FormulaC33H36ClFN6O5
Molecular Weight651.14 g/mol
Exact Mass650.24
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H36ClFN6O5/c1-33(2,3)46-32(43)40-13-12-39(19-28(40)31(42)44-4)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(29-7-5-6-14-45-29)38-30(23)22-15-20(34)8-9-24(22)35/h8-11,15-18,28-29H,5-7,12-14,19H2,1-4H3/t28-,29?/m1/s1
InChIKeyGOWZHMDLIGULOV-FICMROCWSA-N
XLogP6.25
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.14
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate (CID 150327181) is 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate is COC(=O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate?
The InChIKey is GOWZHMDLIGULOV-FICMROCWSA-N. The full InChI is InChI=1S/C33H36ClFN6O5/c1-33(2,3)46-32(43)40-13-12-39(19-28(40)31(42)44-4)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(29-7-5-6-14-45-29)38-30(23)22-15-20(34)8-9-24(22)35/h8-11,15-18,28-29H,5-7,12-14,19H2,1-4H3/t28-,29?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate has a molecular weight of 651.14 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 150327181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).