(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane

C22H24F3N5O2S — CID 159388256

IUPAC(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1.S
InChIInChI=1S/C22H22F3N5O2.H2S/c1-3-19-26-11-15-8-14(10-27-20(15)29-19)17-9-16(5-4-13(17)2)28-21(31)30-6-7-32-18(12-30)22(23,24)25;/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,28,31);1H2/t18-;/m0./s1
InChIKeyLLTXBXKBRIRCHP-FERBBOLQSA-N
MW479.53 g/mol
LogP4.47
Rot. Bonds3

About (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane

(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane (PubChem CID 159388256) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane.

Molecular Properties

Compound Name(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane
PubChem CID159388256
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC Name(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1.S
InChIInChI=1S/C22H22F3N5O2.H2S/c1-3-19-26-11-15-8-14(10-27-20(15)29-19)17-9-16(5-4-13(17)2)28-21(31)30-6-7-32-18(12-30)22(23,24)25;/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,28,31);1H2/t18-;/m0./s1
InChIKeyLLTXBXKBRIRCHP-FERBBOLQSA-N
XLogP4.47
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
CID 166705219
(3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 159500283
N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
CID 163222700
(2S)-N-[2-fluoro-4-methyl-5-(5-morpholin-4-yl-6-morpholin-4-yloxy-3-pyridinyl)phenyl]-2-(trifluoromethyl)morpholine-4-carboxamide
CID 167395781
(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 159144908
(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764852
(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764742
3-tert-butyl-N-[5-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-2-fluoro-4-methylphenyl]pyrrolidine-1-carboxamide
CID 159679084
3-hydroxy-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 155160907
2-[[4-[(3-ethyl-4-methylphenyl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122089090
N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468212
ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
CID 170617268

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane?
The IUPAC name of (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane (CID 159388256) is (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane.
What is the SMILES notation for (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane?
The canonical SMILES for (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane is CCc1ncc2cc(-c3cc(NC(=O)N4CCO[C@H](C(F)(F)F)C4)ccc3C)cnc2n1.S.
What is the InChIKey of (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane?
The InChIKey is LLTXBXKBRIRCHP-FERBBOLQSA-N. The full InChI is InChI=1S/C22H22F3N5O2.H2S/c1-3-19-26-11-15-8-14(10-27-20(15)29-19)17-9-16(5-4-13(17)2)28-21(31)30-6-7-32-18(12-30)22(23,24)25;/h4-5,8-11,18H,3,6-7,12H2,1-2H3,(H,28,31);1H2/t18-;/m0./s1.
What are the key properties of (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane?
(2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane has a molecular weight of 479.53 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;sulfane is sourced from PubChem (CID 159388256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).