8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C26H28F3N5O2 — CID 139532300

IUPAC8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(F)F)CC3)c1
InChIInChI=1S/C26H28F3N5O2/c1-36-23-11-18(10-21(27)12-23)15-34-25(35)33(17-26(34)6-8-32(9-7-26)16-24(28)29)22-4-2-19(3-5-22)20-13-30-31-14-20/h2-5,10-14,24H,6-9,15-17H2,1H3,(H,30,31)
InChIKeyQVONGFRVQNHQLA-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.77
Rot. Bonds7

About 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 139532300) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID139532300
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(F)F)CC3)c1
InChIInChI=1S/C26H28F3N5O2/c1-36-23-11-18(10-21(27)12-23)15-34-25(35)33(17-26(34)6-8-32(9-7-26)16-24(28)29)22-4-2-19(3-5-22)20-13-30-31-14-20/h2-5,10-14,24H,6-9,15-17H2,1H3,(H,30,31)
InChIKeyQVONGFRVQNHQLA-UHFFFAOYSA-N
XLogP4.77
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 139532300) is 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is COc1cc(F)cc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCN(CC(F)F)CC3)c1.
What is the InChIKey of 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is QVONGFRVQNHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-36-23-11-18(10-21(27)12-23)15-34-25(35)33(17-26(34)6-8-32(9-7-26)16-24(28)29)22-4-2-19(3-5-22)20-13-30-31-14-20/h2-5,10-14,24H,6-9,15-17H2,1H3,(H,30,31).
What are the key properties of 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 499.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).