4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline

C25H24F2N4O — CID 92621433

IUPAC4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
SMILESFc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccnc4ccccc34)n[nH]2)cc1F
InChIInChI=1S/C25H24F2N4O/c26-21-8-7-19(15-22(21)27)32-13-10-18-14-24(30-29-18)25-6-3-12-31(25)16-17-9-11-28-23-5-2-1-4-20(17)23/h1-2,4-5,7-9,11,14-15,25H,3,6,10,12-13,16H2,(H,29,30)/t25-/m0/s1
InChIKeyFMTDBZYWPPVGMA-VWLOTQADSA-N
MW434.49 g/mol
LogP5.19
Rot. Bonds7

About 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline

4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline (PubChem CID 92621433) has the molecular formula C25H24F2N4O and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
PubChem CID92621433
Molecular FormulaC25H24F2N4O
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
SMILESFc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccnc4ccccc34)n[nH]2)cc1F
InChIInChI=1S/C25H24F2N4O/c26-21-8-7-19(15-22(21)27)32-13-10-18-14-24(30-29-18)25-6-3-12-31(25)16-17-9-11-28-23-5-2-1-4-20(17)23/h1-2,4-5,7-9,11,14-15,25H,3,6,10,12-13,16H2,(H,29,30)/t25-/m0/s1
InChIKeyFMTDBZYWPPVGMA-VWLOTQADSA-N
XLogP5.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The IUPAC name of 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline (CID 92621433) is 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline is Fc1ccc(OCCc2cc([C@@H]3CCCN3Cc3ccnc4ccccc34)n[nH]2)cc1F.
What is the InChIKey of 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The InChIKey is FMTDBZYWPPVGMA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24F2N4O/c26-21-8-7-19(15-22(21)27)32-13-10-18-14-24(30-29-18)25-6-3-12-31(25)16-17-9-11-28-23-5-2-1-4-20(17)23/h1-2,4-5,7-9,11,14-15,25H,3,6,10,12-13,16H2,(H,29,30)/t25-/m0/s1.
What are the key properties of 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline has a molecular weight of 434.49 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline is sourced from PubChem (CID 92621433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).