1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C23H23FN4O — CID 175934883

IUPAC1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C[C@H]1C
InChIInChI=1S/C23H23FN4O/c1-4-23(29)28-14-17(11-15(28)2)20-13-25-22(16-5-7-18(24)8-6-16)12-19(20)21-9-10-27(3)26-21/h4-10,12-13,15,17H,1,11,14H2,2-3H3/t15-,17?/m1/s1
InChIKeyHSIIMJVKGIDNEH-LDCVWXEPSA-N
MW390.46 g/mol
LogP4.18
Rot. Bonds4

About 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175934883) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175934883
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C[C@H]1C
InChIInChI=1S/C23H23FN4O/c1-4-23(29)28-14-17(11-15(28)2)20-13-25-22(16-5-7-18(24)8-6-16)12-19(20)21-9-10-27(3)26-21/h4-10,12-13,15,17H,1,11,14H2,2-3H3/t15-,17?/m1/s1
InChIKeyHSIIMJVKGIDNEH-LDCVWXEPSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 175934883) is 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2cnc(-c3ccc(F)cc3)cc2-c2ccn(C)n2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HSIIMJVKGIDNEH-LDCVWXEPSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-4-23(29)28-14-17(11-15(28)2)20-13-25-22(16-5-7-18(24)8-6-16)12-19(20)21-9-10-27(3)26-21/h4-10,12-13,15,17H,1,11,14H2,2-3H3/t15-,17?/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 390.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175934883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).