1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine

C41H43F5N8O4 — CID 145175821

IUPAC1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine
SMILESCCc1ncc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)C2=CC(C(=O)N[C@H](C=O)Cc3cc(F)cc(F)c3)=CCC2F)cn1.CCc1ncc(N(C)C)cn1
InChIInChI=1S/C33H30F5N5O4.C8H13N3/c1-3-30-39-15-26(16-40-30)43(2)33(47)29(11-19-8-23(36)14-24(37)9-19)42-32(46)27-12-20(4-5-28(27)38)31(45)41-25(17-44)10-18-6-21(34)13-22(35)7-18;1-4-8-9-5-7(6-10-8)11(2)3/h4,6-9,12-17,25,28-29H,3,5,10-11H2,1-2H3,(H,41,45)(H,42,46);5-6H,4H2,1-3H3/t25-,28?,29?;/m0./s1
InChIKeyBCYRQZBLYAAWJV-AYXODKJYSA-N
MW806.84 g/mol
LogP4.91
Rot. Bonds14

About 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine

1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine (PubChem CID 145175821) has the molecular formula C41H43F5N8O4 and a molecular weight of 806.84 g/mol. Its IUPAC name is 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine.

Molecular Properties

Compound Name1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine
PubChem CID145175821
Molecular FormulaC41H43F5N8O4
Molecular Weight806.84 g/mol
Exact Mass806.33
IUPAC Name1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine
SMILESCCc1ncc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)C2=CC(C(=O)N[C@H](C=O)Cc3cc(F)cc(F)c3)=CCC2F)cn1.CCc1ncc(N(C)C)cn1
InChIInChI=1S/C33H30F5N5O4.C8H13N3/c1-3-30-39-15-26(16-40-30)43(2)33(47)29(11-19-8-23(36)14-24(37)9-19)42-32(46)27-12-20(4-5-28(27)38)31(45)41-25(17-44)10-18-6-21(34)13-22(35)7-18;1-4-8-9-5-7(6-10-8)11(2)3/h4,6-9,12-17,25,28-29H,3,5,10-11H2,1-2H3,(H,41,45)(H,42,46);5-6H,4H2,1-3H3/t25-,28?,29?;/m0./s1
InChIKeyBCYRQZBLYAAWJV-AYXODKJYSA-N
XLogP4.91
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.84
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis[(2S)-3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 122647285
(2S)-2-amino-3-(3,5-difluorophenyl)-N-(2-ethylpyrimidin-5-yl)-N-methylpropanamide
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3-N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]-1-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 134344691
1-N-[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-3-N-[3-(3,5-difluorophenyl)-1-[methyl-(6-methyl-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-fluorobenzene-1,3-dicarboxamide
CID 134344846
(2S)-3-(3,5-difluorophenyl)-N-methyl-2-(methylamino)-N-quinoxalin-6-ylpropanamide
CID 122647583
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
CID 160783229
(2S)-N-(6-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-[(6-cyclopropyl-3-pyridinyl)-methylamino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamoylsulfamoylmethyl]-3-(3,5-difluorophenyl)-N-methylpropanamide;sulfane
CID 159568850
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 122640288
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(2S)-3-(3,5-difluorophenyl)-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 145175354
(2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-N-methyl-N-pyridin-4-ylhexanamide
CID 70020667

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine?
The IUPAC name of 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine (CID 145175821) is 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine.
What is the SMILES notation for 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine?
The canonical SMILES for 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine is CCc1ncc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(=O)C2=CC(C(=O)N[C@H](C=O)Cc3cc(F)cc(F)c3)=CCC2F)cn1.CCc1ncc(N(C)C)cn1.
What is the InChIKey of 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine?
The InChIKey is BCYRQZBLYAAWJV-AYXODKJYSA-N. The full InChI is InChI=1S/C33H30F5N5O4.C8H13N3/c1-3-30-39-15-26(16-40-30)43(2)33(47)29(11-19-8-23(36)14-24(37)9-19)42-32(46)27-12-20(4-5-28(27)38)31(45)41-25(17-44)10-18-6-21(34)13-22(35)7-18;1-4-8-9-5-7(6-10-8)11(2)3/h4,6-9,12-17,25,28-29H,3,5,10-11H2,1-2H3,(H,41,45)(H,42,46);5-6H,4H2,1-3H3/t25-,28?,29?;/m0./s1.
What are the key properties of 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine?
1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine has a molecular weight of 806.84 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(3,5-difluorophenyl)-1-[(2-ethylpyrimidin-5-yl)-methylamino]-1-oxopropan-2-yl]-3-N-[(2S)-1-(3,5-difluorophenyl)-3-oxopropan-2-yl]-6-fluorocyclohexa-1,3-diene-1,3-dicarboxamide;2-ethyl-N,N-dimethylpyrimidin-5-amine is sourced from PubChem (CID 145175821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).