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

C19H21FN4O3 — CID 163295129

IUPACmethyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)C2(CC2)C1
InChIInChI=1S/C19H21FN4O3/c1-11-7-13(14(20)10-21-11)15-8-16(23-22-15)17(25)24-6-3-12(18(26)27-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyGUMTXCROKSROEA-LBPRGKRZSA-N
MW372.40 g/mol
LogP2.48
Rot. Bonds3

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

methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (PubChem CID 163295129) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
PubChem CID163295129
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Namemethyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)C2(CC2)C1
InChIInChI=1S/C19H21FN4O3/c1-11-7-13(14(20)10-21-11)15-8-16(23-22-15)17(25)24-6-3-12(18(26)27-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyGUMTXCROKSROEA-LBPRGKRZSA-N
XLogP2.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate (CID 163295129) is methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is COC(=O)[C@H]1CCN(C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)C2(CC2)C1.
What is the InChIKey of methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
The InChIKey is GUMTXCROKSROEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-11-7-13(14(20)10-21-11)15-8-16(23-22-15)17(25)24-6-3-12(18(26)27-2)9-19(24)4-5-19/h7-8,10,12H,3-6,9H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate?
methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 163295129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).