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

C22H22F3N5O2 — CID 178043158

IUPAC(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1(N)CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC1
InChIInChI=1S/C22H22F3N5O2/c1-21(26)9-6-12(7-10-21)30-15-5-3-2-4-13(15)17(29-30)14-8-11-27-19-16(14)18(22(23,24)25)32-20(31)28-19/h2-5,8,11-12,18H,6-7,9-10,26H2,1H3,(H,27,28,31)/t12?,18-,21?/m1/s1
InChIKeyXTEFTHNWRZKPKD-JAOYNZELSA-N
MW445.45 g/mol
LogP5.10
Rot. Bonds2

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

(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178043158) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178043158
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESCC1(N)CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC1
InChIInChI=1S/C22H22F3N5O2/c1-21(26)9-6-12(7-10-21)30-15-5-3-2-4-13(15)17(29-30)14-8-11-27-19-16(14)18(22(23,24)25)32-20(31)28-19/h2-5,8,11-12,18H,6-7,9-10,26H2,1H3,(H,27,28,31)/t12?,18-,21?/m1/s1
InChIKeyXTEFTHNWRZKPKD-JAOYNZELSA-N
XLogP5.10
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (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) is (4R)-5-[1-(4-amino-4-methylcyclohexyl)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-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is CC1(N)CCC(n2nc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)c3ccccc32)CC1.
What is the InChIKey of (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is XTEFTHNWRZKPKD-JAOYNZELSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-21(26)9-6-12(7-10-21)30-15-5-3-2-4-13(15)17(29-30)14-8-11-27-19-16(14)18(22(23,24)25)32-20(31)28-19/h2-5,8,11-12,18H,6-7,9-10,26H2,1H3,(H,27,28,31)/t12?,18-,21?/m1/s1.
What are the key properties of (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 445.45 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[1-(4-amino-4-methylcyclohexyl)indazol-3-yl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178043158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).