1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one

C29H39FN4O3 — CID 90942408

IUPAC1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1
InChIInChI=1S/C29H39FN4O3/c1-20(2)27(35)18-33-13-9-21(10-14-33)19-37-28-8-7-24(17-32-28)22-5-6-23(25(30)15-22)16-26(31)29(36)34-11-3-4-12-34/h5-8,15,17,20-21,26H,3-4,9-14,16,18-19,31H2,1-2H3
InChIKeyCFMYJNWTJMVNQG-UHFFFAOYSA-N
MW510.65 g/mol
LogP3.70
Rot. Bonds10

About 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one

1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one (PubChem CID 90942408) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one
PubChem CID90942408
Molecular FormulaC29H39FN4O3
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Name1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)CN1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1
InChIInChI=1S/C29H39FN4O3/c1-20(2)27(35)18-33-13-9-21(10-14-33)19-37-28-8-7-24(17-32-28)22-5-6-23(25(30)15-22)16-26(31)29(36)34-11-3-4-12-34/h5-8,15,17,20-21,26H,3-4,9-14,16,18-19,31H2,1-2H3
InChIKeyCFMYJNWTJMVNQG-UHFFFAOYSA-N
XLogP3.70
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one (CID 90942408) is 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one is CC(C)C(=O)CN1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1.
What is the InChIKey of 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one?
The InChIKey is CFMYJNWTJMVNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-20(2)27(35)18-33-13-9-21(10-14-33)19-37-28-8-7-24(17-32-28)22-5-6-23(25(30)15-22)16-26(31)29(36)34-11-3-4-12-34/h5-8,15,17,20-21,26H,3-4,9-14,16,18-19,31H2,1-2H3.
What are the key properties of 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one?
1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one has a molecular weight of 510.65 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 90942408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).