7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide

C19H16F4N6O3 — CID 139338131

IUPAC7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide
SMILESNC(=O)c1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1
InChIInChI=1S/C19H16F4N6O3/c20-10-2-1-3-11(30)14(10)29-12(19(21,22)23)8-9-13(18(29)32)26-16(15(24)31)27-17(9)28-6-4-25-5-7-28/h1-3,8,25,30H,4-7H2,(H2,24,31)
InChIKeyYNMBUMVDUPJMSQ-UHFFFAOYSA-N
MW452.37 g/mol
LogP1.15
Rot. Bonds3

About 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide

7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide (PubChem CID 139338131) has the molecular formula C19H16F4N6O3 and a molecular weight of 452.37 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide
PubChem CID139338131
Molecular FormulaC19H16F4N6O3
Molecular Weight452.37 g/mol
Exact Mass452.12
IUPAC Name7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide
SMILESNC(=O)c1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1
InChIInChI=1S/C19H16F4N6O3/c20-10-2-1-3-11(30)14(10)29-12(19(21,22)23)8-9-13(18(29)32)26-16(15(24)31)27-17(9)28-6-4-25-5-7-28/h1-3,8,25,30H,4-7H2,(H2,24,31)
InChIKeyYNMBUMVDUPJMSQ-UHFFFAOYSA-N
XLogP1.15
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide (CID 139338131) is 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide is NC(=O)c1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1.
What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide?
The InChIKey is YNMBUMVDUPJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O3/c20-10-2-1-3-11(30)14(10)29-12(19(21,22)23)8-9-13(18(29)32)26-16(15(24)31)27-17(9)28-6-4-25-5-7-28/h1-3,8,25,30H,4-7H2,(H2,24,31).
What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide?
7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide has a molecular weight of 452.37 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 139338131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).