methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene

C31H37F2N5O4 — CID 143343931

IUPACmethyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene
SMILESC=CC.CC/C=C/C(CC/C=C/CC(=O)OC)NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(F)cnn12
InChIInChI=1S/C28H31F2N5O4.C3H6/c1-4-5-9-20(10-7-6-8-11-25(36)39-3)33-28(38)24-15-23(34-26-22(30)17-32-35(24)26)27(37)31-16-19-12-13-21(29)18(2)14-19;1-3-2/h5-6,8-9,12-15,17,20H,4,7,10-11,16H2,1-3H3,(H,31,37)(H,33,38);3H,1H2,2H3/b8-6+,9-5+;
InChIKeyIAZAEMYVFJXLIZ-DGQWEVPXSA-N
MW581.66 g/mol
LogP5.40
Rot. Bonds12

About methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene

methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene (PubChem CID 143343931) has the molecular formula C31H37F2N5O4 and a molecular weight of 581.66 g/mol. Its IUPAC name is methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene.

Molecular Properties

Compound Namemethyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene
PubChem CID143343931
Molecular FormulaC31H37F2N5O4
Molecular Weight581.66 g/mol
Exact Mass581.28
IUPAC Namemethyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene
SMILESC=CC.CC/C=C/C(CC/C=C/CC(=O)OC)NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(F)cnn12
InChIInChI=1S/C28H31F2N5O4.C3H6/c1-4-5-9-20(10-7-6-8-11-25(36)39-3)33-28(38)24-15-23(34-26-22(30)17-32-35(24)26)27(37)31-16-19-12-13-21(29)18(2)14-19;1-3-2/h5-6,8-9,12-15,17,20H,4,7,10-11,16H2,1-3H3,(H,31,37)(H,33,38);3H,1H2,2H3/b8-6+,9-5+;
InChIKeyIAZAEMYVFJXLIZ-DGQWEVPXSA-N
XLogP5.40
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene with MolForge

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Related Compounds

5-N-[(3,4-difluorophenyl)methyl]-3-methyl-7-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588719
3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 162189515
methyl 2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-8-methylimidazo[1,2-a]pyridine-5-carboxylate
CID 70249523
3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462030
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
(2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid
CID 59462568
3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-7-N-[(4-methylphenyl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91395540
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
7-N-(cyclopropylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462658
7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463008
3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461303

Frequently Asked Questions

What is the IUPAC name of methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene?
The IUPAC name of methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene (CID 143343931) is methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene.
What is the SMILES notation for methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene?
The canonical SMILES for methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene is C=CC.CC/C=C/C(CC/C=C/CC(=O)OC)NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2c(F)cnn12.
What is the InChIKey of methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene?
The InChIKey is IAZAEMYVFJXLIZ-DGQWEVPXSA-N. The full InChI is InChI=1S/C28H31F2N5O4.C3H6/c1-4-5-9-20(10-7-6-8-11-25(36)39-3)33-28(38)24-15-23(34-26-22(30)17-32-35(24)26)27(37)31-16-19-12-13-21(29)18(2)14-19;1-3-2/h5-6,8-9,12-15,17,20H,4,7,10-11,16H2,1-3H3,(H,31,37)(H,33,38);3H,1H2,2H3/b8-6+,9-5+;.
What are the key properties of methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene?
methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene has a molecular weight of 581.66 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,8E)-7-[[3-fluoro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]undeca-3,8-dienoate;prop-1-ene is sourced from PubChem (CID 143343931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).