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

C24H22ClFN6O2 — CID 151565548

IUPACmethyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1C
InChIInChI=1S/C24H22ClFN6O2/c1-31-7-8-32(13-22(31)24(33)34-2)15-10-21-20(27-11-15)6-5-19(29-21)17-12-28-30-23(17)16-9-14(25)3-4-18(16)26/h3-6,9-12,22H,7-8,13H2,1-2H3,(H,28,30)/t22-/m1/s1
InChIKeyQDIWXVOJHKRSJQ-JOCHJYFZSA-N
MW480.93 g/mol
LogP3.77
Rot. Bonds4

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

methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate (PubChem CID 151565548) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate
PubChem CID151565548
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Namemethyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1C
InChIInChI=1S/C24H22ClFN6O2/c1-31-7-8-32(13-22(31)24(33)34-2)15-10-21-20(27-11-15)6-5-19(29-21)17-12-28-30-23(17)16-9-14(25)3-4-18(16)26/h3-6,9-12,22H,7-8,13H2,1-2H3,(H,28,30)/t22-/m1/s1
InChIKeyQDIWXVOJHKRSJQ-JOCHJYFZSA-N
XLogP3.77
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate (CID 151565548) is methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate is COC(=O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1C.
What is the InChIKey of methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate?
The InChIKey is QDIWXVOJHKRSJQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-31-7-8-32(13-22(31)24(33)34-2)15-10-21-20(27-11-15)6-5-19(29-21)17-12-28-30-23(17)16-9-14(25)3-4-18(16)26/h3-6,9-12,22H,7-8,13H2,1-2H3,(H,28,30)/t22-/m1/s1.
What are the key properties of methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate?
methyl (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate has a molecular weight of 480.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 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-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-methylpiperazine-2-carboxylate is sourced from PubChem (CID 151565548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).