(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C19H15F4N5O2 — CID 178043046

IUPAC(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@@H]4CNC[C@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C19H15F4N5O2/c20-11-7-24-8-13(11)28-12-4-2-1-3-9(12)15(27-28)10-5-6-25-17-14(10)16(19(21,22)23)30-18(29)26-17/h1-6,11,13,16,24H,7-8H2,(H,25,26,29)/t11-,13-,16-/m1/s1
InChIKeyBUAVJLQLHJEMFC-AXAPSJFSSA-N
MW421.35 g/mol
LogP3.75
Rot. Bonds2

About (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178043046) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178043046
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@@H]4CNC[C@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C19H15F4N5O2/c20-11-7-24-8-13(11)28-12-4-2-1-3-9(12)15(27-28)10-5-6-25-17-14(10)16(19(21,22)23)30-18(29)26-17/h1-6,11,13,16,24H,7-8H2,(H,25,26,29)/t11-,13-,16-/m1/s1
InChIKeyBUAVJLQLHJEMFC-AXAPSJFSSA-N
XLogP3.75
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178043046) is (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is O=C1Nc2nccc(-c3nn([C@@H]4CNC[C@H]4F)c4ccccc34)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is BUAVJLQLHJEMFC-AXAPSJFSSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c20-11-7-24-8-13(11)28-12-4-2-1-3-9(12)15(27-28)10-5-6-25-17-14(10)16(19(21,22)23)30-18(29)26-17/h1-6,11,13,16,24H,7-8H2,(H,25,26,29)/t11-,13-,16-/m1/s1.
What are the key properties of (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 421.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[1-[(3R,4R)-4-fluoropyrrolidin-3-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178043046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).