propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C29H39FN4O4 — CID 66822851

IUPACpropan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@@H](C)Oc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1
InChIInChI=1S/C29H39FN4O4/c1-19(2)37-29(36)34-14-10-21(11-15-34)20(3)38-27-9-8-24(18-32-27)22-6-7-23(25(30)16-22)17-26(31)28(35)33-12-4-5-13-33/h6-9,16,18-21,26H,4-5,10-15,17,31H2,1-3H3/t20-,26?/m1/s1
InChIKeyXIQASVDOJLWFHA-TUHVGIAZSA-N
MW526.65 g/mol
LogP4.40
Rot. Bonds8

About propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 66822851) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID66822851
Molecular FormulaC29H39FN4O4
Molecular Weight526.65 g/mol
Exact Mass526.30
IUPAC Namepropan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@@H](C)Oc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1
InChIInChI=1S/C29H39FN4O4/c1-19(2)37-29(36)34-14-10-21(11-15-34)20(3)38-27-9-8-24(18-32-27)22-6-7-23(25(30)16-22)17-26(31)28(35)33-12-4-5-13-33/h6-9,16,18-21,26H,4-5,10-15,17,31H2,1-3H3/t20-,26?/m1/s1
InChIKeyXIQASVDOJLWFHA-TUHVGIAZSA-N
XLogP4.40
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 66822851) is propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@@H](C)Oc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is XIQASVDOJLWFHA-TUHVGIAZSA-N. The full InChI is InChI=1S/C29H39FN4O4/c1-19(2)37-29(36)34-14-10-21(11-15-34)20(3)38-27-9-8-24(18-32-27)22-6-7-23(25(30)16-22)17-26(31)28(35)33-12-4-5-13-33/h6-9,16,18-21,26H,4-5,10-15,17,31H2,1-3H3/t20-,26?/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 526.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66822851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).