2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C20H18ClF4N7O2 — CID 171636523

IUPAC2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)Cn1nc(C2CN(C(=O)c3nc(N)ncc3F)C2)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClF4N7O2/c1-30(9-20(23,24)25)15(33)8-32-14-3-2-11(21)4-12(14)16(29-32)10-6-31(7-10)18(34)17-13(22)5-27-19(26)28-17/h2-5,10H,6-9H2,1H3,(H2,26,27,28)
InChIKeyWOUKIURHXBNGAN-UHFFFAOYSA-N
MW499.86 g/mol
LogP2.46
Rot. Bonds5

About 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 171636523) has the molecular formula C20H18ClF4N7O2 and a molecular weight of 499.86 g/mol. Its IUPAC name is 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID171636523
Molecular FormulaC20H18ClF4N7O2
Molecular Weight499.86 g/mol
Exact Mass499.11
IUPAC Name2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)Cn1nc(C2CN(C(=O)c3nc(N)ncc3F)C2)c2cc(Cl)ccc21
InChIInChI=1S/C20H18ClF4N7O2/c1-30(9-20(23,24)25)15(33)8-32-14-3-2-11(21)4-12(14)16(29-32)10-6-31(7-10)18(34)17-13(22)5-27-19(26)28-17/h2-5,10H,6-9H2,1H3,(H2,26,27,28)
InChIKeyWOUKIURHXBNGAN-UHFFFAOYSA-N
XLogP2.46
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.86
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[1-(2-aminopyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 171636707
2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-N-[(3,3-difluorocyclobutyl)methyl]-N-methylacetamide
CID 171636778
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-1-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethanone
CID 171636563
2-[3-(azetidin-3-yl)-4,6-difluoroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 177252945
2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-N-methyl-N-(oxan-4-yl)acetamide
CID 171636567
2-[3-[1-(2-amino-5-fluoropyridine-4-carbonyl)azetidin-3-yl]-5-fluoroindazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 171636685
2-[3-[1-(2-aminopyridine-4-carbonyl)azetidin-3-yl]-4-chloro-5-fluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 171636925
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78894567
tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
CID 171636741
2-(6-chloro-2-methylquinolin-4-yl)oxy-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 75447270
methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate
CID 60509558
2-[3-[1-(2-amino-3-fluoropyridine-4-carbonyl)azetidin-3-yl]indazol-1-yl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 171636877

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 171636523) is 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(F)(F)F)C(=O)Cn1nc(C2CN(C(=O)c3nc(N)ncc3F)C2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WOUKIURHXBNGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N7O2/c1-30(9-20(23,24)25)15(33)8-32-14-3-2-11(21)4-12(14)16(29-32)10-6-31(7-10)18(34)17-13(22)5-27-19(26)28-17/h2-5,10H,6-9H2,1H3,(H2,26,27,28).
What are the key properties of 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 499.86 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-amino-5-fluoropyrimidine-4-carbonyl)azetidin-3-yl]-5-chloroindazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 171636523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).