4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

C27H27F2N5O4S — CID 170544851

IUPAC4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1
InChIInChI=1S/C27H27F2N5O4S/c1-34(11-12-38-2)25-6-4-5-21(33-25)22-10-8-18-15-30-19(14-23(18)32-22)16-31-27(35)17-7-9-20(26(28)29)24(13-17)39(3,36)37/h4-10,13-15,26H,11-12,16H2,1-3H3,(H,31,35)
InChIKeyWQRNFSGZUNFZRT-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.05
Rot. Bonds10

About 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 170544851) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID170544851
Molecular FormulaC27H27F2N5O4S
Molecular Weight555.61 g/mol
Exact Mass555.18
IUPAC Name4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1
InChIInChI=1S/C27H27F2N5O4S/c1-34(11-12-38-2)25-6-4-5-21(33-25)22-10-8-18-15-30-19(14-23(18)32-22)16-31-27(35)17-7-9-20(26(28)29)24(13-17)39(3,36)37/h4-10,13-15,26H,11-12,16H2,1-3H3,(H,31,35)
InChIKeyWQRNFSGZUNFZRT-UHFFFAOYSA-N
XLogP4.05
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (CID 170544851) is 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is COCCN(C)c1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1.
What is the InChIKey of 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is WQRNFSGZUNFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-34(11-12-38-2)25-6-4-5-21(33-25)22-10-8-18-15-30-19(14-23(18)32-22)16-31-27(35)17-7-9-20(26(28)29)24(13-17)39(3,36)37/h4-10,13-15,26H,11-12,16H2,1-3H3,(H,31,35).
What are the key properties of 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?
4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 555.61 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[[2-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).