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

C18H19FN4O3 — CID 167064554

IUPAC(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C=O)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C18H19FN4O3/c1-26-16-6-12(13(19)9-20-16)14-7-15(22-21-14)17(25)23-5-2-11(10-24)8-18(23)3-4-18/h6-7,9-11H,2-5,8H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeySZAXXUAOMZGPRC-NSHDSACASA-N
MW358.37 g/mol
LogP2.20
Rot. Bonds4

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

(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde (PubChem CID 167064554) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde.

Molecular Properties

Compound Name(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde
PubChem CID167064554
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde
SMILESCOc1cc(-c2cc(C(=O)N3CC[C@H](C=O)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C18H19FN4O3/c1-26-16-6-12(13(19)9-20-16)14-7-15(22-21-14)17(25)23-5-2-11(10-24)8-18(23)3-4-18/h6-7,9-11H,2-5,8H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeySZAXXUAOMZGPRC-NSHDSACASA-N
XLogP2.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde?
The IUPAC name of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde (CID 167064554) is (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde.
What is the SMILES notation for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde?
The canonical SMILES for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde is COc1cc(-c2cc(C(=O)N3CC[C@H](C=O)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde?
The InChIKey is SZAXXUAOMZGPRC-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-26-16-6-12(13(19)9-20-16)14-7-15(22-21-14)17(25)23-5-2-11(10-24)8-18(23)3-4-18/h6-7,9-11H,2-5,8H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde?
(7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde has a molecular weight of 358.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carbaldehyde is sourced from PubChem (CID 167064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).