5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile

C28H31F2N5O4S — CID 130233920

IUPAC5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4c(C#N)cnn4COCCS(C)(C)C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C28H31F2N5O4S/c1-37-21-11-22(38-2)24(30)26(23(21)29)34-15-18-13-32-20(10-19(18)28(6-7-28)27(34)36)25-17(12-31)14-33-35(25)16-39-8-9-40(3,4)5/h10-11,13-14H,6-9,15-16H2,1-5H3
InChIKeyAAQHCHMSZIHHLX-UHFFFAOYSA-N
MW571.65 g/mol
LogP4.36
Rot. Bonds9

About 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile

5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile (PubChem CID 130233920) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile
PubChem CID130233920
Molecular FormulaC28H31F2N5O4S
Molecular Weight571.65 g/mol
Exact Mass571.21
IUPAC Name5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4c(C#N)cnn4COCCS(C)(C)C)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C28H31F2N5O4S/c1-37-21-11-22(38-2)24(30)26(23(21)29)34-15-18-13-32-20(10-19(18)28(6-7-28)27(34)36)25-17(12-31)14-33-35(25)16-39-8-9-40(3,4)5/h10-11,13-14H,6-9,15-16H2,1-5H3
InChIKeyAAQHCHMSZIHHLX-UHFFFAOYSA-N
XLogP4.36
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile (CID 130233920) is 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4c(C#N)cnn4COCCS(C)(C)C)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile?
The InChIKey is AAQHCHMSZIHHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-37-21-11-22(38-2)24(30)26(23(21)29)34-15-18-13-32-20(10-19(18)28(6-7-28)27(34)36)25-17(12-31)14-33-35(25)16-39-8-9-40(3,4)5/h10-11,13-14H,6-9,15-16H2,1-5H3.
What are the key properties of 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile?
5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile has a molecular weight of 571.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 130233920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).