3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

C22H22ClF4N7O3 — CID 171654575

IUPAC3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCN(CCOc1ccc(C(F)(F)F)cn1)C(=O)Cn1cc(NC(=O)CCNc2c(F)cncc2Cl)cn1
InChIInChI=1S/C22H22ClF4N7O3/c1-33(6-7-37-19-3-2-14(8-30-19)22(25,26)27)20(36)13-34-12-15(9-31-34)32-18(35)4-5-29-21-16(23)10-28-11-17(21)24/h2-3,8-12H,4-7,13H2,1H3,(H,28,29)(H,32,35)
InChIKeyVXNFOWRZVQTYHT-UHFFFAOYSA-N
MW543.91 g/mol
LogP3.46
Rot. Bonds11

About 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide

3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (PubChem CID 171654575) has the molecular formula C22H22ClF4N7O3 and a molecular weight of 543.91 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
PubChem CID171654575
Molecular FormulaC22H22ClF4N7O3
Molecular Weight543.91 g/mol
Exact Mass543.14
IUPAC Name3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
SMILESCN(CCOc1ccc(C(F)(F)F)cn1)C(=O)Cn1cc(NC(=O)CCNc2c(F)cncc2Cl)cn1
InChIInChI=1S/C22H22ClF4N7O3/c1-33(6-7-37-19-3-2-14(8-30-19)22(25,26)27)20(36)13-34-12-15(9-31-34)32-18(35)4-5-29-21-16(23)10-28-11-17(21)24/h2-3,8-12H,4-7,13H2,1H3,(H,28,29)(H,32,35)
InChIKeyVXNFOWRZVQTYHT-UHFFFAOYSA-N
XLogP3.46
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide (CID 171654575) is 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is CN(CCOc1ccc(C(F)(F)F)cn1)C(=O)Cn1cc(NC(=O)CCNc2c(F)cncc2Cl)cn1.
What is the InChIKey of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
The InChIKey is VXNFOWRZVQTYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N7O3/c1-33(6-7-37-19-3-2-14(8-30-19)22(25,26)27)20(36)13-34-12-15(9-31-34)32-18(35)4-5-29-21-16(23)10-28-11-17(21)24/h2-3,8-12H,4-7,13H2,1H3,(H,28,29)(H,32,35).
What are the key properties of 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide?
3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide has a molecular weight of 543.91 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluoro-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 171654575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).