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

C25H25ClFN7O2 — CID 146662140

IUPACmethyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(CCNc2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C25H25ClFN7O2/c1-36-25(35)23-14-34(9-7-29-23)8-6-28-16-11-22-21(30-12-16)5-4-20(32-22)18-13-31-33-24(18)17-10-15(26)2-3-19(17)27/h2-5,10-13,23,28-29H,6-9,14H2,1H3,(H,31,33)
InChIKeyXQKVSPWGTOGNTB-UHFFFAOYSA-N
MW509.97 g/mol
LogP3.34
Rot. Bonds7

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

methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate (PubChem CID 146662140) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate
PubChem CID146662140
Molecular FormulaC25H25ClFN7O2
Molecular Weight509.97 g/mol
Exact Mass509.17
IUPAC Namemethyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(CCNc2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C25H25ClFN7O2/c1-36-25(35)23-14-34(9-7-29-23)8-6-28-16-11-22-21(30-12-16)5-4-20(32-22)18-13-31-33-24(18)17-10-15(26)2-3-19(17)27/h2-5,10-13,23,28-29H,6-9,14H2,1H3,(H,31,33)
InChIKeyXQKVSPWGTOGNTB-UHFFFAOYSA-N
XLogP3.34
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate (CID 146662140) is methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate is COC(=O)C1CN(CCNc2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1.
What is the InChIKey of methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate?
The InChIKey is XQKVSPWGTOGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-36-25(35)23-14-34(9-7-29-23)8-6-28-16-11-22-21(30-12-16)5-4-20(32-22)18-13-31-33-24(18)17-10-15(26)2-3-19(17)27/h2-5,10-13,23,28-29H,6-9,14H2,1H3,(H,31,33).
What are the key properties of methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate?
methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate has a molecular weight of 509.97 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]amino]ethyl]piperazine-2-carboxylate is sourced from PubChem (CID 146662140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).