methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate

C26H16F4N6O3 — CID 118394034

IUPACmethyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc3cccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C26H16F4N6O3/c1-39-25(38)14-5-2-6-15(11-14)36-23(21-20(35-36)7-3-8-31-21)34-24(37)17-12-16(22-32-9-4-10-33-22)18(13-19(17)27)26(28,29)30/h2-13H,1H3,(H,34,37)
InChIKeyJIUGBRXCLUECQB-UHFFFAOYSA-N
MW536.45 g/mol
LogP5.07
Rot. Bonds5

About methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate

methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate (PubChem CID 118394034) has the molecular formula C26H16F4N6O3 and a molecular weight of 536.45 g/mol. Its IUPAC name is methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate
PubChem CID118394034
Molecular FormulaC26H16F4N6O3
Molecular Weight536.45 g/mol
Exact Mass536.12
IUPAC Namemethyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-n2nc3cccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1
InChIInChI=1S/C26H16F4N6O3/c1-39-25(38)14-5-2-6-15(11-14)36-23(21-20(35-36)7-3-8-31-21)34-24(37)17-12-16(22-32-9-4-10-33-22)18(13-19(17)27)26(28,29)30/h2-13H,1H3,(H,34,37)
InChIKeyJIUGBRXCLUECQB-UHFFFAOYSA-N
XLogP5.07
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate?
The IUPAC name of methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate (CID 118394034) is methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate is COC(=O)c1cccc(-n2nc3cccnc3c2NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate?
The InChIKey is JIUGBRXCLUECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F4N6O3/c1-39-25(38)14-5-2-6-15(11-14)36-23(21-20(35-36)7-3-8-31-21)34-24(37)17-12-16(22-32-9-4-10-33-22)18(13-19(17)27)26(28,29)30/h2-13H,1H3,(H,34,37).
What are the key properties of methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate?
methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate has a molecular weight of 536.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazolo[4,3-b]pyridin-2-yl]benzoate is sourced from PubChem (CID 118394034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).