2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C27H30ClF3N6O2 — CID 143506909

IUPAC2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CNc1cnnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1CC(F)F)NCCN1CCCC1
InChIInChI=1S/C27H30ClF3N6O2/c28-22-13-20(6-7-24(22)39-17-18-4-3-5-19(29)12-18)35-27-21(14-25(30)31)23(15-34-36-27)33-16-26(38)32-8-11-37-9-1-2-10-37/h3-7,12-13,15,25H,1-2,8-11,14,16-17H2,(H,32,38)(H2,33,35,36)
InChIKeyBQAKQPCVZIWUNQ-UHFFFAOYSA-N
MW563.02 g/mol
LogP5.02
Rot. Bonds13

About 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 143506909) has the molecular formula C27H30ClF3N6O2 and a molecular weight of 563.02 g/mol. Its IUPAC name is 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID143506909
Molecular FormulaC27H30ClF3N6O2
Molecular Weight563.02 g/mol
Exact Mass562.21
IUPAC Name2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CNc1cnnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1CC(F)F)NCCN1CCCC1
InChIInChI=1S/C27H30ClF3N6O2/c28-22-13-20(6-7-24(22)39-17-18-4-3-5-19(29)12-18)35-27-21(14-25(30)31)23(15-34-36-27)33-16-26(38)32-8-11-37-9-1-2-10-37/h3-7,12-13,15,25H,1-2,8-11,14,16-17H2,(H,32,38)(H2,33,35,36)
InChIKeyBQAKQPCVZIWUNQ-UHFFFAOYSA-N
XLogP5.02
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide with MolForge

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Related Compounds

acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 143507000
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 143506997
7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane
CID 143506961
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 162624249
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24782621
(Z)-3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-methylpyrimidin-5-yl]-2-fluoro-N-(2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 51346888
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24782622
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 24786206
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid
CID 141134562
[4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 54764664
6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
CID 118364938
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 143506950

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 143506909) is 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CNc1cnnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1CC(F)F)NCCN1CCCC1.
What is the InChIKey of 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is BQAKQPCVZIWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O2/c28-22-13-20(6-7-24(22)39-17-18-4-3-5-19(29)12-18)35-27-21(14-25(30)31)23(15-34-36-27)33-16-26(38)32-8-11-37-9-1-2-10-37/h3-7,12-13,15,25H,1-2,8-11,14,16-17H2,(H,32,38)(H2,33,35,36).
What are the key properties of 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 563.02 g/mol, XLogP of 5.02, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-(2,2-difluoroethyl)pyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 143506909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).