methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate

C23H25FN4O2 — CID 10386733

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C)CC2)n1C
InChIInChI=1S/C23H25FN4O2/c1-26-12-14-28(15-13-26)22-20(17-8-10-25-11-9-17)19(16-4-6-18(24)7-5-16)21(27(22)2)23(29)30-3/h4-11H,12-15H2,1-3H3
InChIKeyZFYVCZPEGZIMLF-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 10386733) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID10386733
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C)CC2)n1C
InChIInChI=1S/C23H25FN4O2/c1-26-12-14-28(15-13-26)22-20(17-8-10-25-11-9-17)19(16-4-6-18(24)7-5-16)21(27(22)2)23(29)30-3/h4-11H,12-15H2,1-3H3
InChIKeyZFYVCZPEGZIMLF-UHFFFAOYSA-N
XLogP3.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10249125
CID 10249125
CID 44419766
CID 44419766
CID 44419771
CID 44419771
CID 44419777
CID 44419777
CID 44419781
CID 44419781
CID 44419782
CID 44419782
CID 44419787
CID 44419787
CID 44419788
CID 44419788
CID 44419791
CID 44419791
CID 44419792
CID 44419792
CID 44419816
CID 44419816
CID 44419820
CID 44419820

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 10386733) is methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C)CC2)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is ZFYVCZPEGZIMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-26-12-14-28(15-13-26)22-20(17-8-10-25-11-9-17)19(16-4-6-18(24)7-5-16)21(27(22)2)23(29)30-3/h4-11H,12-15H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 10386733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).