methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate

C23H19ClF2N6O2 — CID 150607482

IUPACmethyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1
InChIInChI=1S/C23H19ClF2N6O2/c1-34-23(33)21-11-32(5-4-27-21)12-6-20-19(28-9-12)3-2-18(30-20)14-10-29-31-22(14)13-7-15(24)17(26)8-16(13)25/h2-3,6-10,21,27H,4-5,11H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyITEJXQZPFCUCOO-OAQYLSRUSA-N
MW484.89 g/mol
LogP3.57
Rot. Bonds4

About methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate

methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate (PubChem CID 150607482) has the molecular formula C23H19ClF2N6O2 and a molecular weight of 484.89 g/mol. Its IUPAC name is methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate
PubChem CID150607482
Molecular FormulaC23H19ClF2N6O2
Molecular Weight484.89 g/mol
Exact Mass484.12
IUPAC Namemethyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1
InChIInChI=1S/C23H19ClF2N6O2/c1-34-23(33)21-11-32(5-4-27-21)12-6-20-19(28-9-12)3-2-18(30-20)14-10-29-31-22(14)13-7-15(24)17(26)8-16(13)25/h2-3,6-10,21,27H,4-5,11H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyITEJXQZPFCUCOO-OAQYLSRUSA-N
XLogP3.57
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate (CID 150607482) is methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate is COC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1.
What is the InChIKey of methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate?
The InChIKey is ITEJXQZPFCUCOO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19ClF2N6O2/c1-34-23(33)21-11-32(5-4-27-21)12-6-20-19(28-9-12)3-2-18(30-20)14-10-29-31-22(14)13-7-15(24)17(26)8-16(13)25/h2-3,6-10,21,27H,4-5,11H2,1H3,(H,29,31)/t21-/m1/s1.
What are the key properties of methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate?
methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate has a molecular weight of 484.89 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylate is sourced from PubChem (CID 150607482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).