6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde

C28H20Cl2F2N4O3S — CID 167248702

IUPAC6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde
SMILESCOCc1nc2c(Nc3cccc(-c4cccc(-c5cc(C)c(C=O)c(OC(F)F)n5)c4Cl)c3Cl)nccc2s1
InChIInChI=1S/C28H20Cl2F2N4O3S/c1-14-11-20(35-27(18(14)12-37)39-28(31)32)17-7-3-5-15(23(17)29)16-6-4-8-19(24(16)30)34-26-25-21(9-10-33-26)40-22(36-25)13-38-2/h3-12,28H,13H2,1-2H3,(H,33,34)
InChIKeyWXNKCNSTJTWQNN-UHFFFAOYSA-N
MW601.46 g/mol
LogP8.34
Rot. Bonds9

About 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde (PubChem CID 167248702) has the molecular formula C28H20Cl2F2N4O3S and a molecular weight of 601.46 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde
PubChem CID167248702
Molecular FormulaC28H20Cl2F2N4O3S
Molecular Weight601.46 g/mol
Exact Mass600.06
IUPAC Name6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde
SMILESCOCc1nc2c(Nc3cccc(-c4cccc(-c5cc(C)c(C=O)c(OC(F)F)n5)c4Cl)c3Cl)nccc2s1
InChIInChI=1S/C28H20Cl2F2N4O3S/c1-14-11-20(35-27(18(14)12-37)39-28(31)32)17-7-3-5-15(23(17)29)16-6-4-8-19(24(16)30)34-26-25-21(9-10-33-26)40-22(36-25)13-38-2/h3-12,28H,13H2,1-2H3,(H,33,34)
InChIKeyWXNKCNSTJTWQNN-UHFFFAOYSA-N
XLogP8.34
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.46
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde (CID 167248702) is 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde is COCc1nc2c(Nc3cccc(-c4cccc(-c5cc(C)c(C=O)c(OC(F)F)n5)c4Cl)c3Cl)nccc2s1.
What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde?
The InChIKey is WXNKCNSTJTWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F2N4O3S/c1-14-11-20(35-27(18(14)12-37)39-28(31)32)17-7-3-5-15(23(17)29)16-6-4-8-19(24(16)30)34-26-25-21(9-10-33-26)40-22(36-25)13-38-2/h3-12,28H,13H2,1-2H3,(H,33,34).
What are the key properties of 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde?
6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde has a molecular weight of 601.46 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-3-[2-chloro-3-[[2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-(difluoromethoxy)-4-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 167248702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).