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

C26H29F3N6O2 — CID 139547316

IUPAC8-(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
SMILESCOc1nc(N2CC3(CCN(CC(F)F)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H29F3N6O2/c1-17-18(4-3-5-21(17)27)14-35-25(36)34(16-26(35)8-10-33(11-9-26)15-22(28)29)23-7-6-20(24(32-23)37-2)19-12-30-31-13-19/h3-7,12-13,22H,8-11,14-16H2,1-2H3,(H,30,31)
InChIKeyCFTFWMADVNPWLP-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.47
Rot. Bonds7

About 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

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 (PubChem CID 139547316) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID139547316
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name8-(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
SMILESCOc1nc(N2CC3(CCN(CC(F)F)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H29F3N6O2/c1-17-18(4-3-5-21(17)27)14-35-25(36)34(16-26(35)8-10-33(11-9-26)15-22(28)29)23-7-6-20(24(32-23)37-2)19-12-30-31-13-19/h3-7,12-13,22H,8-11,14-16H2,1-2H3,(H,30,31)
InChIKeyCFTFWMADVNPWLP-UHFFFAOYSA-N
XLogP4.47
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CC3(CCN(CC(F)F)CC3)N(Cc3cccc(F)c3C)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 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?
The InChIKey is CFTFWMADVNPWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-17-18(4-3-5-21(17)27)14-35-25(36)34(16-26(35)8-10-33(11-9-26)15-22(28)29)23-7-6-20(24(32-23)37-2)19-12-30-31-13-19/h3-7,12-13,22H,8-11,14-16H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 514.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139547316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).