methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate

C26H27FN4O2 — CID 10095103

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(C#CCN2CCN(C)CC2)n1C
InChIInChI=1S/C26H27FN4O2/c1-29-15-17-31(18-16-29)14-4-5-22-23(20-10-12-28-13-11-20)24(19-6-8-21(27)9-7-19)25(30(22)2)26(32)33-3/h6-13H,14-18H2,1-3H3
InChIKeySTHSSWAOKBUOQR-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.28
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 10095103) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID10095103
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(C#CCN2CCN(C)CC2)n1C
InChIInChI=1S/C26H27FN4O2/c1-29-15-17-31(18-16-29)14-4-5-22-23(20-10-12-28-13-11-20)24(19-6-8-21(27)9-7-19)25(30(22)2)26(32)33-3/h6-13H,14-18H2,1-3H3
InChIKeySTHSSWAOKBUOQR-UHFFFAOYSA-N
XLogP3.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-5-(4-methyl-1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 10386733
Methyl 5-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419766
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419771
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 5-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419787
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
Methyl 3-(4-fluorophenyl)-1-methyl-5-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419792
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate (CID 10095103) is methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(C#CCN2CCN(C)CC2)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is STHSSWAOKBUOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-15-17-31(18-16-29)14-4-5-22-23(20-10-12-28-13-11-20)24(19-6-8-21(27)9-7-19)25(30(22)2)26(32)33-3/h6-13H,14-18H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.28, 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-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 10095103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).