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

C26H34F2N6O3 — CID 155922076

IUPAC8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CC(F)F)CC3)c1
InChIInChI=1S/C26H34F2N6O3/c1-36-20-5-3-4-18(12-20)15-34-25(35)33(17-26(34)8-10-32(11-9-26)16-22(27)28)23-7-6-21(24(31-23)37-2)19-13-29-30-14-19/h3-7,12,19,22,29-30H,8-11,13-17H2,1-2H3
InChIKeyMBIOQIXZMNADLU-UHFFFAOYSA-N
MW516.59 g/mol
LogP2.83
Rot. Bonds8

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

8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922076) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155922076
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CC(F)F)CC3)c1
InChIInChI=1S/C26H34F2N6O3/c1-36-20-5-3-4-18(12-20)15-34-25(35)33(17-26(34)8-10-32(11-9-26)16-22(27)28)23-7-6-21(24(31-23)37-2)19-13-29-30-14-19/h3-7,12,19,22,29-30H,8-11,13-17H2,1-2H3
InChIKeyMBIOQIXZMNADLU-UHFFFAOYSA-N
XLogP2.83
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922076) is 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-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-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(C4CNNC4)c(OC)n3)CC23CCN(CC(F)F)CC3)c1.
What is the InChIKey of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is MBIOQIXZMNADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-36-20-5-3-4-18(12-20)15-34-25(35)33(17-26(34)8-10-32(11-9-26)16-22(27)28)23-7-6-21(24(31-23)37-2)19-13-29-30-14-19/h3-7,12,19,22,29-30H,8-11,13-17H2,1-2H3.
What are the key properties of 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one?
8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 516.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-1-[(3-methoxyphenyl)methyl]-3-(6-methoxy-5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).