[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

C18H16F3N5O4 — CID 176989714

IUPAC[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H16F3N5O4/c19-18(20,21)30-15-2-1-12(7-22-15)28-10-16-24-14(9-29-16)17(27)26-6-4-11(8-26)13-3-5-23-25-13/h1-3,5,7,9,11H,4,6,8,10H2,(H,23,25)/t11-/m0/s1
InChIKeyBJTBAQRYQUXDNO-NSHDSACASA-N
MW423.35 g/mol
LogP2.90
Rot. Bonds6

About [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone

[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (PubChem CID 176989714) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
PubChem CID176989714
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
SMILESO=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C18H16F3N5O4/c19-18(20,21)30-15-2-1-12(7-22-15)28-10-16-24-14(9-29-16)17(27)26-6-4-11(8-26)13-3-5-23-25-13/h1-3,5,7,9,11H,4,6,8,10H2,(H,23,25)/t11-/m0/s1
InChIKeyBJTBAQRYQUXDNO-NSHDSACASA-N
XLogP2.90
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-azabicyclo[4.1.0]heptan-3-yl-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989644
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989676
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989419
methanimine;[3-[[(Z)-prop-1-enyl]amino]pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989472
[2-[[6-(difluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 176989658
(3-fluoropyrrolidin-1-yl)-[2-[[4-(trifluoromethoxy)-2-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone
CID 176989638
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608
(1-methylpyrazol-3-yl)-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841745
[3-(1H-pyrazol-5-yl)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 78917987
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95841606
[6-(cyclopropylmethoxy)-3-pyridinyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95781185

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone (CID 176989714) is [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is O=C(c1coc(COc2ccc(OC(F)(F)F)nc2)n1)N1CC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is BJTBAQRYQUXDNO-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F3N5O4/c19-18(20,21)30-15-2-1-12(7-22-15)28-10-16-24-14(9-29-16)17(27)26-6-4-11(8-26)13-3-5-23-25-13/h1-3,5,7,9,11H,4,6,8,10H2,(H,23,25)/t11-/m0/s1.
What are the key properties of [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone?
[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 423.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[2-[[6-(trifluoromethoxy)-3-pyridinyl]oxymethyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 176989714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).