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

C44H44F4N8O2 — CID 170005015

IUPAC1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4cnc(C5CCC(F)(F)CC5)cc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1
InChIInChI=1S/C44H44F4N8O2/c1-5-41(57)55-18-16-43(46,26-55)34-24-50-37(27-7-9-30(45)10-8-27)21-32(34)38-22-39(54(4)52-38)40-19-29(25-56(40)42(58)6-2)33-23-49-36(28-11-14-44(47,48)15-12-28)20-31(33)35-13-17-53(3)51-35/h5-10,13,17,20-24,28-29,40H,1-2,11-12,14-16,18-19,25-26H2,3-4H3
InChIKeyVLEIQFBMDOATSI-UHFFFAOYSA-N
MW792.88 g/mol
LogP8.20
Rot. Bonds9

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

1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170005015) has the molecular formula C44H44F4N8O2 and a molecular weight of 792.88 g/mol. Its IUPAC name is 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170005015
Molecular FormulaC44H44F4N8O2
Molecular Weight792.88 g/mol
Exact Mass792.35
IUPAC Name1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4cnc(C5CCC(F)(F)CC5)cc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1
InChIInChI=1S/C44H44F4N8O2/c1-5-41(57)55-18-16-43(46,26-55)34-24-50-37(27-7-9-30(45)10-8-27)21-32(34)38-22-39(54(4)52-38)40-19-29(25-56(40)42(58)6-2)33-23-49-36(28-11-14-44(47,48)15-12-28)20-31(33)35-13-17-53(3)51-35/h5-10,13,17,20-24,28-29,40H,1-2,11-12,14-16,18-19,25-26H2,3-4H3
InChIKeyVLEIQFBMDOATSI-UHFFFAOYSA-N
XLogP8.20
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.88
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one (CID 170005015) is 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)(c2cnc(-c3ccc(F)cc3)cc2-c2cc(C3CC(c4cnc(C5CCC(F)(F)CC5)cc4-c4ccn(C)n4)CN3C(=O)C=C)n(C)n2)C1.
What is the InChIKey of 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VLEIQFBMDOATSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F4N8O2/c1-5-41(57)55-18-16-43(46,26-55)34-24-50-37(27-7-9-30(45)10-8-27)21-32(34)38-22-39(54(4)52-38)40-19-29(25-56(40)42(58)6-2)33-23-49-36(28-11-14-44(47,48)15-12-28)20-31(33)35-13-17-53(3)51-35/h5-10,13,17,20-24,28-29,40H,1-2,11-12,14-16,18-19,25-26H2,3-4H3.
What are the key properties of 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 792.88 g/mol, XLogP of 8.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[4-[6-(4,4-difluorocyclohexyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-1-methylpyrazol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]-3-fluoropyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170005015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).