2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C26H27F2N5O5S — CID 122474372

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CC5CCCS(=O)(=O)N5)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C26H27F2N5O5S/c1-37-20-9-21(38-2)23(28)24(22(20)27)33-13-15-10-29-19(8-18(15)26(5-6-26)25(33)34)16-11-30-32(12-16)14-17-4-3-7-39(35,36)31-17/h8-12,17,31H,3-7,13-14H2,1-2H3
InChIKeyVDHKWZQYVVXNBC-UHFFFAOYSA-N
MW559.60 g/mol
LogP2.90
Rot. Bonds6

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 122474372) has the molecular formula C26H27F2N5O5S and a molecular weight of 559.60 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID122474372
Molecular FormulaC26H27F2N5O5S
Molecular Weight559.60 g/mol
Exact Mass559.17
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CC5CCCS(=O)(=O)N5)c4)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C26H27F2N5O5S/c1-37-20-9-21(38-2)23(28)24(22(20)27)33-13-15-10-29-19(8-18(15)26(5-6-26)25(33)34)16-11-30-32(12-16)14-17-4-3-7-39(35,36)31-17/h8-12,17,31H,3-7,13-14H2,1-2H3
InChIKeyVDHKWZQYVVXNBC-UHFFFAOYSA-N
XLogP2.90
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 122474372) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CC5CCCS(=O)(=O)N5)c4)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is VDHKWZQYVVXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O5S/c1-37-20-9-21(38-2)23(28)24(22(20)27)33-13-15-10-29-19(8-18(15)26(5-6-26)25(33)34)16-11-30-32(12-16)14-17-4-3-7-39(35,36)31-17/h8-12,17,31H,3-7,13-14H2,1-2H3.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 559.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[1-[(1,1-dioxothiazinan-3-yl)methyl]pyrazol-4-yl]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 122474372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).