3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H54F2N8O2 — CID 138646112

IUPAC3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N3CCC(N4CCCCC4)C3)CC1)C(N)N)C2
InChIInChI=1S/C31H54F2N8O2/c1-31-9-5-21(32)18-41(31)25(15-31)26(28(34)35)29(42)37-24-17-36-16-23(33)27(24)39-12-6-20(7-13-39)30(43)40-14-8-22(19-40)38-10-3-2-4-11-38/h20-28,36H,2-19,34-35H2,1H3,(H,37,42)
InChIKeyXOKJHBPHBAFBPU-UHFFFAOYSA-N
MW608.82 g/mol
LogP0.40
Rot. Bonds7

About 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138646112) has the molecular formula C31H54F2N8O2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138646112
Molecular FormulaC31H54F2N8O2
Molecular Weight608.82 g/mol
Exact Mass608.43
IUPAC Name3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N3CCC(N4CCCCC4)C3)CC1)C(N)N)C2
InChIInChI=1S/C31H54F2N8O2/c1-31-9-5-21(32)18-41(31)25(15-31)26(28(34)35)29(42)37-24-17-36-16-23(33)27(24)39-12-6-20(7-13-39)30(43)40-14-8-22(19-40)38-10-3-2-4-11-38/h20-28,36H,2-19,34-35H2,1H3,(H,37,42)
InChIKeyXOKJHBPHBAFBPU-UHFFFAOYSA-N
XLogP0.40
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138646112) is 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N3CCC(N4CCCCC4)C3)CC1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is XOKJHBPHBAFBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2N8O2/c1-31-9-5-21(32)18-41(31)25(15-31)26(28(34)35)29(42)37-24-17-36-16-23(33)27(24)39-12-6-20(7-13-39)30(43)40-14-8-22(19-40)38-10-3-2-4-11-38/h20-28,36H,2-19,34-35H2,1H3,(H,37,42).
What are the key properties of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 608.82 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138646112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).