1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one

C45H44F2N8O3 — CID 170004856

IUPAC1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(O)C=C)n(C)n2)CC1
InChIInChI=1S/C45H44F2N8O3/c1-5-42(56)54-21-18-45(58,19-22-54)35-26-48-38(29-9-13-32(47)14-10-29)24-34(35)39-25-40(53(4)51-39)41-23-30(27-55(41)43(57)6-2)33-15-16-36(28-7-11-31(46)12-8-28)49-44(33)37-17-20-52(3)50-37/h5-17,20,24-26,30,41,43,57-58H,1-2,18-19,21-23,27H2,3-4H3
InChIKeyVZLVCXBLFLAFKB-UHFFFAOYSA-N
MW782.90 g/mol
LogP6.92
Rot. Bonds10

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

1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 170004856) has the molecular formula C45H44F2N8O3 and a molecular weight of 782.90 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID170004856
Molecular FormulaC45H44F2N8O3
Molecular Weight782.90 g/mol
Exact Mass782.35
IUPAC Name1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(O)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(O)C=C)n(C)n2)CC1
InChIInChI=1S/C45H44F2N8O3/c1-5-42(56)54-21-18-45(58,19-22-54)35-26-48-38(29-9-13-32(47)14-10-29)24-34(35)39-25-40(53(4)51-39)41-23-30(27-55(41)43(57)6-2)33-15-16-36(28-7-11-31(46)12-8-28)49-44(33)37-17-20-52(3)50-37/h5-17,20,24-26,30,41,43,57-58H,1-2,18-19,21-23,27H2,3-4H3
InChIKeyVZLVCXBLFLAFKB-UHFFFAOYSA-N
XLogP6.92
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.90
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 170004856) is 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(O)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(O)C=C)n(C)n2)CC1.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is VZLVCXBLFLAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N8O3/c1-5-42(56)54-21-18-45(58,19-22-54)35-26-48-38(29-9-13-32(47)14-10-29)24-34(35)39-25-40(53(4)51-39)41-23-30(27-55(41)43(57)6-2)33-15-16-36(28-7-11-31(46)12-8-28)49-44(33)37-17-20-52(3)50-37/h5-17,20,24-26,30,41,43,57-58H,1-2,18-19,21-23,27H2,3-4H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 782.90 g/mol, XLogP of 6.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170004856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).