(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C21H23F4N5O2 — CID 178042408

IUPAC(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESC[C@H]1CN(c2cc(C(C)(C)F)cc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C21H23F4N5O2/c1-11-10-30(7-6-26-11)15-9-12(20(2,3)22)8-14(28-15)13-4-5-27-18-16(13)17(21(23,24)25)32-19(31)29-18/h4-5,8-9,11,17,26H,6-7,10H2,1-3H3,(H,27,29,31)/t11-,17+/m0/s1
InChIKeyBVIDFXJOBDFKQP-APPDUMDISA-N
MW453.44 g/mol
LogP4.31
Rot. Bonds3

About (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042408) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042408
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESC[C@H]1CN(c2cc(C(C)(C)F)cc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)n2)CCN1
InChIInChI=1S/C21H23F4N5O2/c1-11-10-30(7-6-26-11)15-9-12(20(2,3)22)8-14(28-15)13-4-5-27-18-16(13)17(21(23,24)25)32-19(31)29-18/h4-5,8-9,11,17,26H,6-7,10H2,1-3H3,(H,27,29,31)/t11-,17+/m0/s1
InChIKeyBVIDFXJOBDFKQP-APPDUMDISA-N
XLogP4.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Related Compounds

CID 11706981
CID 11706981
ethyl 4-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 56953069
[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl N-[(3S,4R)-3-fluoropiperidin-4-yl]carbamate
CID 137638419
[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl N-[(3R,4R)-3-fluoropiperidin-4-yl]carbamate
CID 137642594
[3-(Ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl 4-methylpiperazine-1-carboxylate
CID 137644612
[3-(Ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl piperazine-1-carboxylate
CID 137647867
6-[5-[(1-acetylpiperidin-4-yl)oxymethyl]-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117666954
6-[4-(methoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 117667777
Benzyl 8-amino-6-(4-ethylpyridin-3-yl)-2,7-naphthyridin-3-ylcarbamate
CID 135344668
US20260028365, Example 643
CID 170730675
US20260028365, Example 644
CID 170730899
[6-(N-carbamoyl-2,6-difluoroanilino)-2-(2,4-difluorophenyl)-3-pyridinyl]methyl (NE)-N-(piperazin-1-ylmethylidene)carbamate
CID 10165368

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042408) is (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is C[C@H]1CN(c2cc(C(C)(C)F)cc(-c3ccnc4c3[C@H](C(F)(F)F)OC(=O)N4)n2)CCN1.
What is the InChIKey of (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is BVIDFXJOBDFKQP-APPDUMDISA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-11-10-30(7-6-26-11)15-9-12(20(2,3)22)8-14(28-15)13-4-5-27-18-16(13)17(21(23,24)25)32-19(31)29-18/h4-5,8-9,11,17,26H,6-7,10H2,1-3H3,(H,27,29,31)/t11-,17+/m0/s1.
What are the key properties of (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 453.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).