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

C45H42F2N8O2 — CID 168965585

IUPAC1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1
InChIInChI=1S/C45H42F2N8O2/c1-5-43(56)54-20-7-8-30(26-54)36-25-48-39(29-11-15-33(47)16-12-29)23-35(36)40-24-41(53(4)51-40)42-22-31(27-55(42)44(57)6-2)34-17-18-37(28-9-13-32(46)14-10-28)49-45(34)38-19-21-52(3)50-38/h5-6,9-19,21,23-25,30-31,42H,1-2,7-8,20,22,26-27H2,3-4H3
InChIKeyVVJKGKOIXYQDTJ-UHFFFAOYSA-N
MW764.88 g/mol
LogP8.02
Rot. Bonds9

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

1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 168965585) has the molecular formula C45H42F2N8O2 and a molecular weight of 764.88 g/mol. Its IUPAC name is 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID168965585
Molecular FormulaC45H42F2N8O2
Molecular Weight764.88 g/mol
Exact Mass764.34
IUPAC Name1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1
InChIInChI=1S/C45H42F2N8O2/c1-5-43(56)54-20-7-8-30(26-54)36-25-48-39(29-11-15-33(47)16-12-29)23-35(36)40-24-41(53(4)51-40)42-22-31(27-55(42)44(57)6-2)34-17-18-37(28-9-13-32(46)14-10-28)49-45(34)38-19-21-52(3)50-38/h5-6,9-19,21,23-25,30-31,42H,1-2,7-8,20,22,26-27H2,3-4H3
InChIKeyVVJKGKOIXYQDTJ-UHFFFAOYSA-N
XLogP8.02
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-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-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one (CID 168965585) is 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4ccc(-c5ccc(F)cc5)nc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1.
What is the InChIKey of 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VVJKGKOIXYQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F2N8O2/c1-5-43(56)54-20-7-8-30(26-54)36-25-48-39(29-11-15-33(47)16-12-29)23-35(36)40-24-41(53(4)51-40)42-22-31(27-55(42)44(57)6-2)34-17-18-37(28-9-13-32(46)14-10-28)49-45(34)38-19-21-52(3)50-38/h5-6,9-19,21,23-25,30-31,42H,1-2,7-8,20,22,26-27H2,3-4H3.
What are the key properties of 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 764.88 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168965585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).