N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C27H39BFN5O4 — CID 174097624

IUPACN-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESC=CC(=N/C(F)=C(\C)B1OC(C)(C)C(C)(C)O1)NC(=O)[C@@H](NC(=O)c1ccnn1CC)C(C1CC1)C1CC1
InChIInChI=1S/C27H39BFN5O4/c1-8-20(31-23(29)16(3)28-37-26(4,5)27(6,7)38-28)32-25(36)22(21(17-10-11-17)18-12-13-18)33-24(35)19-14-15-30-34(19)9-2/h8,14-15,17-18,21-22H,1,9-13H2,2-7H3,(H,33,35)(H,31,32,36)/b23-16+/t22-/m0/s1
InChIKeySHHLUURUIUXQAU-MWLMUJSGSA-N
MW527.45 g/mol
LogP3.97
Rot. Bonds10

About N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 174097624) has the molecular formula C27H39BFN5O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID174097624
Molecular FormulaC27H39BFN5O4
Molecular Weight527.45 g/mol
Exact Mass527.31
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESC=CC(=N/C(F)=C(\C)B1OC(C)(C)C(C)(C)O1)NC(=O)[C@@H](NC(=O)c1ccnn1CC)C(C1CC1)C1CC1
InChIInChI=1S/C27H39BFN5O4/c1-8-20(31-23(29)16(3)28-37-26(4,5)27(6,7)38-28)32-25(36)22(21(17-10-11-17)18-12-13-18)33-24(35)19-14-15-30-34(19)9-2/h8,14-15,17-18,21-22H,1,9-13H2,2-7H3,(H,33,35)(H,31,32,36)/b23-16+/t22-/m0/s1
InChIKeySHHLUURUIUXQAU-MWLMUJSGSA-N
XLogP3.97
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 163478630
N-[(2S)-1,1-dicyclopropyl-3-[[5-(3,5-dimethyltriazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168868995
[4-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-3,5-dimethylpyrazol-1-yl]methyl dihydrogen phosphate
CID 151038071
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[2-oxo-2-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]ethyl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166470736
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166471017
N-[(2S)-1-[[1-[(1S)-1-(3-chloro-6-oxo-1H-pyridazin-5-yl)ethyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168935723
N-[(2S)-1,1-dicyclopropyl-3-[[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 168869057
N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 175433048
N-[1,1-dicyclopropyl-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-methoxy-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166888772
N-[(2S)-1,1-dicyclopropyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxy-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166888775
N-[(2S)-1-[4-[(2S,3R)-4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160697
benzyl 4-amino-7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030786

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 174097624) is N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is C=CC(=N/C(F)=C(\C)B1OC(C)(C)C(C)(C)O1)NC(=O)[C@@H](NC(=O)c1ccnn1CC)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is SHHLUURUIUXQAU-MWLMUJSGSA-N. The full InChI is InChI=1S/C27H39BFN5O4/c1-8-20(31-23(29)16(3)28-37-26(4,5)27(6,7)38-28)32-25(36)22(21(17-10-11-17)18-12-13-18)33-24(35)19-14-15-30-34(19)9-2/h8,14-15,17-18,21-22H,1,9-13H2,2-7H3,(H,33,35)(H,31,32,36)/b23-16+/t22-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 527.45 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[[C-ethenyl-N-[(E)-1-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]carbonimidoyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 174097624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).