3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C32H60F2N8O2 — CID 138645880

IUPAC3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3C(C)C)CC2)C(N)N)C1
InChIInChI=1S/C32H60F2N8O2/c1-5-6-10-32(4)11-9-22(33)18-38-24(17-32)27(29(35)36)30(43)39-25-20-37-19-23(34)28(25)40-13-15-41(16-14-40)31(44)26-8-7-12-42(26)21(2)3/h21-29,37-38H,5-20,35-36H2,1-4H3,(H,39,43)
InChIKeyACMYJGWHBOWHMP-UHFFFAOYSA-N
MW626.88 g/mol
LogP1.33
Rot. Bonds10

About 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645880) has the molecular formula C32H60F2N8O2 and a molecular weight of 626.88 g/mol. Its IUPAC name is 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID138645880
Molecular FormulaC32H60F2N8O2
Molecular Weight626.88 g/mol
Exact Mass626.48
IUPAC Name3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3C(C)C)CC2)C(N)N)C1
InChIInChI=1S/C32H60F2N8O2/c1-5-6-10-32(4)11-9-22(33)18-38-24(17-32)27(29(35)36)30(43)39-25-20-37-19-23(34)28(25)40-13-15-41(16-14-40)31(44)26-8-7-12-42(26)21(2)3/h21-29,37-38H,5-20,35-36H2,1-4H3,(H,39,43)
InChIKeyACMYJGWHBOWHMP-UHFFFAOYSA-N
XLogP1.33
TPSA131.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.88
LogP ≤ 51.33
H-Bond Donors ≤ 55
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-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 138645880) is 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCC1(C)CCC(F)CNC(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3C(C)C)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ACMYJGWHBOWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60F2N8O2/c1-5-6-10-32(4)11-9-22(33)18-38-24(17-32)27(29(35)36)30(43)39-25-20-37-19-23(34)28(25)40-13-15-41(16-14-40)31(44)26-8-7-12-42(26)21(2)3/h21-29,37-38H,5-20,35-36H2,1-4H3,(H,39,43).
What are the key properties of 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 626.88 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-butyl-7-fluoro-4-methylazocan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).