3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one

C27H35FN6O4 — CID 155922124

IUPAC3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(C(=O)CO)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C27H35FN6O4/c1-3-23-22(19-13-29-30-14-19)4-5-24(31-23)33-17-27(6-8-32(9-7-27)25(36)16-35)34(26(33)37)15-18-10-20(28)12-21(11-18)38-2/h4-5,10-12,19,29-30,35H,3,6-9,13-17H2,1-2H3
InChIKeyFUGKXHGJRHIYIT-UHFFFAOYSA-N
MW526.61 g/mol
LogP1.78
Rot. Bonds7

About 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one

3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922124) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922124
Molecular FormulaC27H35FN6O4
Molecular Weight526.61 g/mol
Exact Mass526.27
IUPAC Name3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCc1nc(N2CC3(CCN(C(=O)CO)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
InChIInChI=1S/C27H35FN6O4/c1-3-23-22(19-13-29-30-14-19)4-5-24(31-23)33-17-27(6-8-32(9-7-27)25(36)16-35)34(26(33)37)15-18-10-20(28)12-21(11-18)38-2/h4-5,10-12,19,29-30,35H,3,6-9,13-17H2,1-2H3
InChIKeyFUGKXHGJRHIYIT-UHFFFAOYSA-N
XLogP1.78
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922124) is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(C(=O)CO)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1.
What is the InChIKey of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is FUGKXHGJRHIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-3-23-22(19-13-29-30-14-19)4-5-24(31-23)33-17-27(6-8-32(9-7-27)25(36)16-35)34(26(33)37)15-18-10-20(28)12-21(11-18)38-2/h4-5,10-12,19,29-30,35H,3,6-9,13-17H2,1-2H3.
What are the key properties of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one?
3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 526.61 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-(2-hydroxyacetyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).