(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C19H15F5N6O2 — CID 178043171

IUPAC(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4cc(F)ccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C19H15F5N6O2/c20-8-1-2-9-12(5-8)30(11-3-4-25-6-10(11)21)29-14(9)15-13-16(19(22,23)24)32-18(31)28-17(13)27-7-26-15/h1-2,5,7,10-11,16,25H,3-4,6H2,(H,26,27,28,31)/t10-,11+,16-/m1/s1
InChIKeyAZQZEYQNPCNDSJ-OHUAYANFSA-N
MW454.36 g/mol
LogP3.67
Rot. Bonds2

About (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178043171) has the molecular formula C19H15F5N6O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178043171
Molecular FormulaC19H15F5N6O2
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4cc(F)ccc34)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C19H15F5N6O2/c20-8-1-2-9-12(5-8)30(11-3-4-25-6-10(11)21)29-14(9)15-13-16(19(22,23)24)32-18(31)28-17(13)27-7-26-15/h1-2,5,7,10-11,16,25H,3-4,6H2,(H,26,27,28,31)/t10-,11+,16-/m1/s1
InChIKeyAZQZEYQNPCNDSJ-OHUAYANFSA-N
XLogP3.67
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4R)-5-[1-[(4S,5S)-5-fluoroazepan-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042927
(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
(5S)-5-(1,1-difluoroethyl)-4-[1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 178042702
(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
(4R)-5-[4-(1,1-difluoroethyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042363
(4R)-5-[4-(1,1-difluoropropyl)-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041775
(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178043158
4-[1-[(3R,4R)-3-fluoropiperidin-4-yl]indazol-3-yl]-3,3-dimethyl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 175818224
5-[6-(2-cyclopropylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042097
5-[6-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
tert-butyl 4-[3-[(4R)-4-(difluoromethyl)-2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]-6-fluoroindazol-1-yl]piperidine-1-carboxylate
CID 178042928
(4R)-4-(1,1-difluoroethyl)-5-[4-(1-hydroxycyclopropyl)-6-piperazin-1-yl-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041836

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178043171) is (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(-c3nn([C@H]4CCNC[C@H]4F)c4cc(F)ccc34)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is AZQZEYQNPCNDSJ-OHUAYANFSA-N. The full InChI is InChI=1S/C19H15F5N6O2/c20-8-1-2-9-12(5-8)30(11-3-4-25-6-10(11)21)29-14(9)15-13-16(19(22,23)24)32-18(31)28-17(13)27-7-26-15/h1-2,5,7,10-11,16,25H,3-4,6H2,(H,26,27,28,31)/t10-,11+,16-/m1/s1.
What are the key properties of (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
(4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 454.36 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[6-fluoro-1-[(3R,4S)-3-fluoropiperidin-4-yl]indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178043171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).