pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

C22H21F3N4O2 — CID 92621338

IUPACpyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCC[C@H]1c1cc(CCOc2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)16-5-1-6-18(12-16)31-11-8-17-13-19(28-27-17)20-7-3-10-29(20)21(30)15-4-2-9-26-14-15/h1-2,4-6,9,12-14,20H,3,7-8,10-11H2,(H,27,28)/t20-/m0/s1
InChIKeyNRMSHADXWPILPK-FQEVSTJZSA-N
MW430.43 g/mol
LogP4.42
Rot. Bonds6

About pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone

pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 92621338) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID92621338
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Namepyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cccnc1)N1CCC[C@H]1c1cc(CCOc2cccc(C(F)(F)F)c2)[nH]n1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)16-5-1-6-18(12-16)31-11-8-17-13-19(28-27-17)20-7-3-10-29(20)21(30)15-4-2-9-26-14-15/h1-2,4-6,9,12-14,20H,3,7-8,10-11H2,(H,27,28)/t20-/m0/s1
InChIKeyNRMSHADXWPILPK-FQEVSTJZSA-N
XLogP4.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 92621338) is pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is O=C(c1cccnc1)N1CCC[C@H]1c1cc(CCOc2cccc(C(F)(F)F)c2)[nH]n1.
What is the InChIKey of pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NRMSHADXWPILPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)16-5-1-6-18(12-16)31-11-8-17-13-19(28-27-17)20-7-3-10-29(20)21(30)15-4-2-9-26-14-15/h1-2,4-6,9,12-14,20H,3,7-8,10-11H2,(H,27,28)/t20-/m0/s1.
What are the key properties of pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone?
pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 430.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[(2S)-2-[5-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92621338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).