butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate

About butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate

butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 175727064) has the molecular formula C26H33FN6O5 and a molecular weight of 528.59 g/mol. Its IUPAC name is butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Name	butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate
PubChem CID	175727064
Molecular Formula	C26H33FN6O5
Molecular Weight	528.59 g/mol
Exact Mass	528.25
IUPAC Name	butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate
SMILES	CCCCOC(=O)N1CC(NC(=O)[C@H]2CCN(C(=O)c3cc(-c4cc(OC)ncc4F)n[nH]3)C3(CC3)C2)C1
InChI	InChI=1S/C26H33FN6O5/c1-3-4-9-38-25(36)32-14-17(15-32)29-23(34)16-5-8-33(26(12-16)6-7-26)24(35)21-11-20(30-31-21)18-10-22(37-2)28-13-19(18)27/h10-11,13,16-17H,3-9,12,14-15H2,1-2H3,(H,29,34)(H,30,31)/t16-/m0/s1
InChIKey	DIJFFDJVSALPIY-INIZCTEOSA-N
XLogP	2.74
TPSA	129.75 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate (CID 175727064) is butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate is CCCCOC(=O)N1CC(NC(=O)[C@H]2CCN(C(=O)c3cc(-c4cc(OC)ncc4F)n[nH]3)C3(CC3)C2)C1.

What is the InChIKey of butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate?

The InChIKey is DIJFFDJVSALPIY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H33FN6O5/c1-3-4-9-38-25(36)32-14-17(15-32)29-23(34)16-5-8-33(26(12-16)6-7-26)24(35)21-11-20(30-31-21)18-10-22(37-2)28-13-19(18)27/h10-11,13,16-17H,3-9,12,14-15H2,1-2H3,(H,29,34)(H,30,31)/t16-/m0/s1.

What are the key properties of butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate?

butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[[(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 175727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).