(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C18H17F4N5O2 — CID 178042895

IUPAC(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@@H]4CNC[C@@H]4F)c4c3CCC4)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C18H17F4N5O2/c19-10-6-23-7-12(10)27-11-3-1-2-8(11)14(26-27)9-4-5-24-16-13(9)15(18(20,21)22)29-17(28)25-16/h4-5,10,12,15,23H,1-3,6-7H2,(H,24,25,28)/t10-,12+,15+/m0/s1
InChIKeyHAFODJQFQBPCLW-JVLSTEMRSA-N
MW411.36 g/mol
LogP3.08
Rot. Bonds2

About (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042895) has the molecular formula C18H17F4N5O2 and a molecular weight of 411.36 g/mol. Its IUPAC name is (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042895
Molecular FormulaC18H17F4N5O2
Molecular Weight411.36 g/mol
Exact Mass411.13
IUPAC Name(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3nn([C@@H]4CNC[C@@H]4F)c4c3CCC4)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C18H17F4N5O2/c19-10-6-23-7-12(10)27-11-3-1-2-8(11)14(26-27)9-4-5-24-16-13(9)15(18(20,21)22)29-17(28)25-16/h4-5,10,12,15,23H,1-3,6-7H2,(H,24,25,28)/t10-,12+,15+/m0/s1
InChIKeyHAFODJQFQBPCLW-JVLSTEMRSA-N
XLogP3.08
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042895) is (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-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,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-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)c4c3CCC4)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is HAFODJQFQBPCLW-JVLSTEMRSA-N. The full InChI is InChI=1S/C18H17F4N5O2/c19-10-6-23-7-12(10)27-11-3-1-2-8(11)14(26-27)9-4-5-24-16-13(9)15(18(20,21)22)29-17(28)25-16/h4-5,10,12,15,23H,1-3,6-7H2,(H,24,25,28)/t10-,12+,15+/m0/s1.
What are the key properties of (4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 411.36 g/mol, XLogP of 3.08, 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,4S)-4-fluoropyrrolidin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).