1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one

C34H37FN6O2 — CID 162230008

IUPAC1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1nc(N2CC3(CCN(C(=O)CC(C)c4ccccc4)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C34H37FN6O2/c1-23(26-8-5-4-6-9-26)18-32(42)39-16-14-34(15-17-39)22-40(31-13-12-29(25(3)38-31)28-19-36-37-20-28)33(43)41(34)21-27-10-7-11-30(35)24(27)2/h4-13,19-20,23H,14-18,21-22H2,1-3H3,(H,36,37)
InChIKeyZVHHRWNUTBGQHO-UHFFFAOYSA-N
MW580.71 g/mol
LogP6.22
Rot. Bonds7

About 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one

1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 162230008) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID162230008
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Name1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCc1nc(N2CC3(CCN(C(=O)CC(C)c4ccccc4)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C34H37FN6O2/c1-23(26-8-5-4-6-9-26)18-32(42)39-16-14-34(15-17-39)22-40(31-13-12-29(25(3)38-31)28-19-36-37-20-28)33(43)41(34)21-27-10-7-11-30(35)24(27)2/h4-13,19-20,23H,14-18,21-22H2,1-3H3,(H,36,37)
InChIKeyZVHHRWNUTBGQHO-UHFFFAOYSA-N
XLogP6.22
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

tert-butyl 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 159966107
8-(2,2-difluoroethyl)-1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139547316
3-[6-ethyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 155111673
ethyl 1-[(3-methoxyphenyl)methyl]-3-[4-methoxy-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139532340
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 139532362
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
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-(4-fluoro-3-methoxyanilino)-1-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidin-2-one
CID 122515822
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922152

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 162230008) is 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one is Cc1nc(N2CC3(CCN(C(=O)CC(C)c4ccccc4)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is ZVHHRWNUTBGQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-23(26-8-5-4-6-9-26)18-32(42)39-16-14-34(15-17-39)22-40(31-13-12-29(25(3)38-31)28-19-36-37-20-28)33(43)41(34)21-27-10-7-11-30(35)24(27)2/h4-13,19-20,23H,14-18,21-22H2,1-3H3,(H,36,37).
What are the key properties of 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one?
1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 580.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-8-(3-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 162230008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).