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

C18H19FN4O3 — CID 163295997

IUPAC(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)O)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C18H19FN4O3/c1-10-6-12(13(19)9-20-10)14-7-15(22-21-14)16(24)23-5-2-11(17(25)26)8-18(23)3-4-18/h6-7,9,11H,2-5,8H2,1H3,(H,21,22)(H,25,26)/t11-/m0/s1
InChIKeySKWMTSAADMXPQL-NSHDSACASA-N
MW358.37 g/mol
LogP2.39
Rot. Bonds3

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

(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 163295997) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID163295997
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)O)CC34CC4)[nH]n2)c(F)cn1
InChIInChI=1S/C18H19FN4O3/c1-10-6-12(13(19)9-20-10)14-7-15(22-21-14)16(24)23-5-2-11(17(25)26)8-18(23)3-4-18/h6-7,9,11H,2-5,8H2,1H3,(H,21,22)(H,25,26)/t11-/m0/s1
InChIKeySKWMTSAADMXPQL-NSHDSACASA-N
XLogP2.39
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 163295997) is (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is Cc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)O)CC34CC4)[nH]n2)c(F)cn1.
What is the InChIKey of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is SKWMTSAADMXPQL-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-10-6-12(13(19)9-20-10)14-7-15(22-21-14)16(24)23-5-2-11(17(25)26)8-18(23)3-4-18/h6-7,9,11H,2-5,8H2,1H3,(H,21,22)(H,25,26)/t11-/m0/s1.
What are the key properties of (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
(7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 163295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).