(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

C27H27FN6O3 — CID 122663359

IUPAC(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(/C=C/C(=O)O)cc3F)cc2n1
InChIInChI=1S/C27H27FN6O3/c1-17-6-4-3-5-11-33(17)27(37)23-13-24(19-15-29-32(2)16-19)34-25(30-23)14-22(31-34)20-9-7-18(12-21(20)28)8-10-26(35)36/h7-10,12-17H,3-6,11H2,1-2H3,(H,35,36)/b10-8+/t17-/m1/s1
InChIKeyVOYXMDPUYAPOQK-SYJIQKIWSA-N
MW502.55 g/mol
LogP4.44
Rot. Bonds5

About (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 122663359) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
PubChem CID122663359
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CCCCCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(/C=C/C(=O)O)cc3F)cc2n1
InChIInChI=1S/C27H27FN6O3/c1-17-6-4-3-5-11-33(17)27(37)23-13-24(19-15-29-32(2)16-19)34-25(30-23)14-22(31-34)20-9-7-18(12-21(20)28)8-10-26(35)36/h7-10,12-17H,3-6,11H2,1-2H3,(H,35,36)/b10-8+/t17-/m1/s1
InChIKeyVOYXMDPUYAPOQK-SYJIQKIWSA-N
XLogP4.44
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (CID 122663359) is (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is C[C@@H]1CCCCCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(/C=C/C(=O)O)cc3F)cc2n1.
What is the InChIKey of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is VOYXMDPUYAPOQK-SYJIQKIWSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-17-6-4-3-5-11-33(17)27(37)23-13-24(19-15-29-32(2)16-19)34-25(30-23)14-22(31-34)20-9-7-18(12-21(20)28)8-10-26(35)36/h7-10,12-17H,3-6,11H2,1-2H3,(H,35,36)/b10-8+/t17-/m1/s1.
What are the key properties of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 502.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 122663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).