1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one

C44H42F2N8O2 — CID 170004857

IUPAC1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(C)=O)n(C)n2)CC1
InChIInChI=1S/C44H42F2N8O2/c1-5-43(56)53-20-16-28(17-21-53)36-25-47-39(30-8-12-33(46)13-9-30)23-35(36)40-24-41(52(4)50-40)42-22-31(26-54(42)27(2)55)34-14-15-37(29-6-10-32(45)11-7-29)48-44(34)38-18-19-51(3)49-38/h5-15,18-19,23-25,28,31,42H,1,16-17,20-22,26H2,2-4H3
InChIKeyUWYBKXIEOAEHSR-UHFFFAOYSA-N
MW752.87 g/mol
LogP7.86
Rot. Bonds8

About 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170004857) has the molecular formula C44H42F2N8O2 and a molecular weight of 752.87 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID170004857
Molecular FormulaC44H42F2N8O2
Molecular Weight752.87 g/mol
Exact Mass752.34
IUPAC Name1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(C)=O)n(C)n2)CC1
InChIInChI=1S/C44H42F2N8O2/c1-5-43(56)53-20-16-28(17-21-53)36-25-47-39(30-8-12-33(46)13-9-30)23-35(36)40-24-41(52(4)50-40)42-22-31(26-54(42)27(2)55)34-14-15-37(29-6-10-32(45)11-7-29)48-44(34)38-18-19-51(3)49-38/h5-15,18-19,23-25,28,31,42H,1,16-17,20-22,26H2,2-4H3
InChIKeyUWYBKXIEOAEHSR-UHFFFAOYSA-N
XLogP7.86
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (CID 170004857) is 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(C)=O)n(C)n2)CC1.
What is the InChIKey of 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UWYBKXIEOAEHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N8O2/c1-5-43(56)53-20-16-28(17-21-53)36-25-47-39(30-8-12-33(46)13-9-30)23-35(36)40-24-41(52(4)50-40)42-22-31(26-54(42)27(2)55)34-14-15-37(29-6-10-32(45)11-7-29)48-44(34)38-18-19-51(3)49-38/h5-15,18-19,23-25,28,31,42H,1,16-17,20-22,26H2,2-4H3.
What are the key properties of 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 752.87 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[1-acetyl-4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170004857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).