N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide

C27H23F4N5O4 — CID 162531511

IUPACN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C(F)(F)F)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C27H23F4N5O4/c1-13-7-10-19(18(28)11-13)33-22-20-21(14(2)23(37)34(22)3)35(26(40)36(24(20)38)16-8-9-16)17-6-4-5-15(12-17)32-25(39)27(29,30)31/h4-7,10-12,16,33H,8-9H2,1-3H3,(H,32,39)
InChIKeyZNQOUTIINXPDLH-UHFFFAOYSA-N
MW557.50 g/mol
LogP4.19
Rot. Bonds5

About N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 162531511) has the molecular formula C27H23F4N5O4 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID162531511
Molecular FormulaC27H23F4N5O4
Molecular Weight557.50 g/mol
Exact Mass557.17
IUPAC NameN-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C(F)(F)F)c4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C27H23F4N5O4/c1-13-7-10-19(18(28)11-13)33-22-20-21(14(2)23(37)34(22)3)35(26(40)36(24(20)38)16-8-9-16)17-6-4-5-15(12-17)32-25(39)27(29,30)31/h4-7,10-12,16,33H,8-9H2,1-3H3,(H,32,39)
InChIKeyZNQOUTIINXPDLH-UHFFFAOYSA-N
XLogP4.19
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide (CID 162531511) is N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide is Cc1ccc(Nc2c3c(=O)n(C4CC4)c(=O)n(-c4cccc(NC(=O)C(F)(F)F)c4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZNQOUTIINXPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4/c1-13-7-10-19(18(28)11-13)33-22-20-21(14(2)23(37)34(22)3)35(26(40)36(24(20)38)16-8-9-16)17-6-4-5-15(12-17)32-25(39)27(29,30)31/h4-7,10-12,16,33H,8-9H2,1-3H3,(H,32,39).
What are the key properties of N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 557.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162531511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).