N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

C28H26FN7O2 — CID 75236388

IUPACN-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(OCC2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C28H26FN7O2/c29-20-9-7-19(8-10-20)11-13-30-27(37)24-16-25(22-5-1-2-6-23(22)34-24)38-17-21-4-3-15-35(21)26-12-14-31-28-32-18-33-36(26)28/h1-2,5-10,12,14,16,18,21H,3-4,11,13,15,17H2,(H,30,37)
InChIKeyFTKYYMREWAZTMG-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.83
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide

N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (PubChem CID 75236388) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
PubChem CID75236388
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(OCC2CCCN2c2ccnc3ncnn23)c2ccccc2n1
InChIInChI=1S/C28H26FN7O2/c29-20-9-7-19(8-10-20)11-13-30-27(37)24-16-25(22-5-1-2-6-23(22)34-24)38-17-21-4-3-15-35(21)26-12-14-31-28-32-18-33-36(26)28/h1-2,5-10,12,14,16,18,21H,3-4,11,13,15,17H2,(H,30,37)
InChIKeyFTKYYMREWAZTMG-UHFFFAOYSA-N
XLogP3.83
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide (CID 75236388) is N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is O=C(NCCc1ccc(F)cc1)c1cc(OCC2CCCN2c2ccnc3ncnn23)c2ccccc2n1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
The InChIKey is FTKYYMREWAZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-20-9-7-19(8-10-20)11-13-30-27(37)24-16-25(22-5-1-2-6-23(22)34-24)38-17-21-4-3-15-35(21)26-12-14-31-28-32-18-33-36(26)28/h1-2,5-10,12,14,16,18,21H,3-4,11,13,15,17H2,(H,30,37).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide has a molecular weight of 511.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]quinoline-2-carboxamide is sourced from PubChem (CID 75236388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).