ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate

C28H28FN5O3 — CID 139400789

IUPACethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCn5cccc5C4C)cc(CC)n3n2)c(F)c1
InChIInChI=1S/C28H28FN5O3/c1-4-20-16-24(28(36)33-14-13-32-12-6-7-25(32)18(33)3)30-26-17-23(31-34(20)26)21-10-8-19(15-22(21)29)9-11-27(35)37-5-2/h6-12,15-18H,4-5,13-14H2,1-3H3/b11-9+
InChIKeyMUWLURPYRYTGQK-PKNBQFBNSA-N
MW501.56 g/mol
LogP4.69
Rot. Bonds6

About ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate

ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate (PubChem CID 139400789) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate
PubChem CID139400789
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Nameethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCn5cccc5C4C)cc(CC)n3n2)c(F)c1
InChIInChI=1S/C28H28FN5O3/c1-4-20-16-24(28(36)33-14-13-32-12-6-7-25(32)18(33)3)30-26-17-23(31-34(20)26)21-10-8-19(15-22(21)29)9-11-27(35)37-5-2/h6-12,15-18H,4-5,13-14H2,1-3H3/b11-9+
InChIKeyMUWLURPYRYTGQK-PKNBQFBNSA-N
XLogP4.69
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate (CID 139400789) is ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc3nc(C(=O)N4CCn5cccc5C4C)cc(CC)n3n2)c(F)c1.
What is the InChIKey of ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate?
The InChIKey is MUWLURPYRYTGQK-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-20-16-24(28(36)33-14-13-32-12-6-7-25(32)18(33)3)30-26-17-23(31-34(20)26)21-10-8-19(15-22(21)29)9-11-27(35)37-5-2/h6-12,15-18H,4-5,13-14H2,1-3H3/b11-9+.
What are the key properties of ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate?
ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate has a molecular weight of 501.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 139400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).