(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid

C26H29FN4O4 — CID 134431231

IUPAC(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(OC)c(/C=C/C(=O)O)c3F)nn12
InChIInChI=1S/C26H29FN4O4/c1-4-17-14-21(26(34)30-13-7-5-6-8-16(30)2)28-23-15-20(29-31(17)23)18-9-11-22(35-3)19(25(18)27)10-12-24(32)33/h9-12,14-16H,4-8,13H2,1-3H3,(H,32,33)/b12-10+/t16-/m1/s1
InChIKeyACGIFANWSLCGMF-YBHKSSGVSA-N
MW480.54 g/mol
LogP4.61
Rot. Bonds6

About (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid (PubChem CID 134431231) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid
PubChem CID134431231
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(OC)c(/C=C/C(=O)O)c3F)nn12
InChIInChI=1S/C26H29FN4O4/c1-4-17-14-21(26(34)30-13-7-5-6-8-16(30)2)28-23-15-20(29-31(17)23)18-9-11-22(35-3)19(25(18)27)10-12-24(32)33/h9-12,14-16H,4-8,13H2,1-3H3,(H,32,33)/b12-10+/t16-/m1/s1
InChIKeyACGIFANWSLCGMF-YBHKSSGVSA-N
XLogP4.61
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid (CID 134431231) is (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid is CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(OC)c(/C=C/C(=O)O)c3F)nn12.
What is the InChIKey of (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ACGIFANWSLCGMF-YBHKSSGVSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-4-17-14-21(26(34)30-13-7-5-6-8-16(30)2)28-23-15-20(29-31(17)23)18-9-11-22(35-3)19(25(18)27)10-12-24(32)33/h9-12,14-16H,4-8,13H2,1-3H3,(H,32,33)/b12-10+/t16-/m1/s1.
What are the key properties of (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid has a molecular weight of 480.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-6-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 134431231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).