1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one

C30H30F3N3O — CID 174279237

IUPAC1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one
SMILESCc1ccc2cc(C3CCC(c4c(C)cccc4F)CC3)c(=O)n(Cc3ncccc3C(C)(F)F)c2n1
InChIInChI=1S/C30H30F3N3O/c1-18-6-4-8-25(31)27(18)21-13-11-20(12-14-21)23-16-22-10-9-19(2)35-28(22)36(29(23)37)17-26-24(30(3,32)33)7-5-15-34-26/h4-10,15-16,20-21H,11-14,17H2,1-3H3
InChIKeyTVTUTHATIUZJFW-UHFFFAOYSA-N
MW505.58 g/mol
LogP7.15
Rot. Bonds5

About 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one

1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one (PubChem CID 174279237) has the molecular formula C30H30F3N3O and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one
PubChem CID174279237
Molecular FormulaC30H30F3N3O
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one
SMILESCc1ccc2cc(C3CCC(c4c(C)cccc4F)CC3)c(=O)n(Cc3ncccc3C(C)(F)F)c2n1
InChIInChI=1S/C30H30F3N3O/c1-18-6-4-8-25(31)27(18)21-13-11-20(12-14-21)23-16-22-10-9-19(2)35-28(22)36(29(23)37)17-26-24(30(3,32)33)7-5-15-34-26/h4-10,15-16,20-21H,11-14,17H2,1-3H3
InChIKeyTVTUTHATIUZJFW-UHFFFAOYSA-N
XLogP7.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one?
The IUPAC name of 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one (CID 174279237) is 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one is Cc1ccc2cc(C3CCC(c4c(C)cccc4F)CC3)c(=O)n(Cc3ncccc3C(C)(F)F)c2n1.
What is the InChIKey of 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one?
The InChIKey is TVTUTHATIUZJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O/c1-18-6-4-8-25(31)27(18)21-13-11-20(12-14-21)23-16-22-10-9-19(2)35-28(22)36(29(23)37)17-26-24(30(3,32)33)7-5-15-34-26/h4-10,15-16,20-21H,11-14,17H2,1-3H3.
What are the key properties of 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one?
1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one has a molecular weight of 505.58 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1-difluoroethyl)-2-pyridinyl]methyl]-3-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-7-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 174279237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).