1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

C31H49FN6O3 — CID 23150580

IUPAC1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5CC(F)CC5C#N)(CC3)CC4)CC2)C1
InChIInChI=1S/C31H49FN6O3/c1-3-35(4-2)28(40)23-6-5-15-37(21-23)25-7-16-36(17-8-25)29(41)30-9-12-31(13-10-30,14-11-30)34-20-27(39)38-22-24(32)18-26(38)19-33/h23-26,34H,3-18,20-22H2,1-2H3
InChIKeyKGRVONOTJTZBAC-UHFFFAOYSA-N
MW572.77 g/mol
LogP2.70
Rot. Bonds8

About 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 23150580) has the molecular formula C31H49FN6O3 and a molecular weight of 572.77 g/mol. Its IUPAC name is 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID23150580
Molecular FormulaC31H49FN6O3
Molecular Weight572.77 g/mol
Exact Mass572.39
IUPAC Name1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5CC(F)CC5C#N)(CC3)CC4)CC2)C1
InChIInChI=1S/C31H49FN6O3/c1-3-35(4-2)28(40)23-6-5-15-37(21-23)25-7-16-36(17-8-25)29(41)30-9-12-31(13-10-30,14-11-30)34-20-27(39)38-22-24(32)18-26(38)19-33/h23-26,34H,3-18,20-22H2,1-2H3
InChIKeyKGRVONOTJTZBAC-UHFFFAOYSA-N
XLogP2.70
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.77
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (CID 23150580) is 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5CC(F)CC5C#N)(CC3)CC4)CC2)C1.
What is the InChIKey of 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is KGRVONOTJTZBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49FN6O3/c1-3-35(4-2)28(40)23-6-5-15-37(21-23)25-7-16-36(17-8-25)29(41)30-9-12-31(13-10-30,14-11-30)34-20-27(39)38-22-24(32)18-26(38)19-33/h23-26,34H,3-18,20-22H2,1-2H3.
What are the key properties of 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 572.77 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]amino]bicyclo[2.2.2]octane-1-carbonyl]piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 23150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).