6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

C43H32F7N9O5 — CID 167574807

IUPAC6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(=O)c(-c3ccc(F)nc3)cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(-n2c(=O)c(C3=CCC(=O)C=C3)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C22H17F3N4O3.C21H15F4N5O2/c1-32-17-8-4-15(5-9-17)29-19-14(11-26-21(28-19)27-12-22(23,24)25)10-18(20(29)31)13-2-6-16(30)7-3-13;1-32-15-5-3-14(4-6-15)30-18-13(10-27-20(29-18)28-11-21(23,24)25)8-16(19(30)31)12-2-7-17(22)26-9-12/h2-6,8-11H,7,12H2,1H3,(H,26,27,28);2-10H,11H2,1H3,(H,27,28,29)
InChIKeyGJNZFBOWLKRQPI-UHFFFAOYSA-N
MW887.77 g/mol
LogP7.64
Rot. Bonds10

About 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 167574807) has the molecular formula C43H32F7N9O5 and a molecular weight of 887.77 g/mol. Its IUPAC name is 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID167574807
Molecular FormulaC43H32F7N9O5
Molecular Weight887.77 g/mol
Exact Mass887.24
IUPAC Name6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2c(=O)c(-c3ccc(F)nc3)cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(-n2c(=O)c(C3=CCC(=O)C=C3)cc3cnc(NCC(F)(F)F)nc32)cc1
InChIInChI=1S/C22H17F3N4O3.C21H15F4N5O2/c1-32-17-8-4-15(5-9-17)29-19-14(11-26-21(28-19)27-12-22(23,24)25)10-18(20(29)31)13-2-6-16(30)7-3-13;1-32-15-5-3-14(4-6-15)30-18-13(10-27-20(29-18)28-11-21(23,24)25)8-16(19(30)31)12-2-7-17(22)26-9-12/h2-6,8-11H,7,12H2,1H3,(H,26,27,28);2-10H,11H2,1H3,(H,27,28,29)
InChIKeyGJNZFBOWLKRQPI-UHFFFAOYSA-N
XLogP7.64
TPSA168.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.77
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

N-{3-[(3-{4-[(4-Methoxyphenyl)amino]-1,3,5-Triazin-2-Yl}pyridin-2-Yl)amino]-4-Methylphenyl}-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide
CID 25195368
6-(4-methylpiperazin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198923
N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
CID 166625821
US8653087, III-593
CID 46181822
US8653087, III-31
CID 68035656
US8653087, III-32
CID 68035657
US8653087, III-33
CID 68035659
US8653087, III-41
CID 68035668
US8653087, III-562
CID 68036210
US8653087, III-435
CID 68036226
US8653087, III-599
CID 68036429
(R)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89907855

Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 167574807) is 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is COc1ccc(-n2c(=O)c(-c3ccc(F)nc3)cc3cnc(NCC(F)(F)F)nc32)cc1.COc1ccc(-n2c(=O)c(C3=CCC(=O)C=C3)cc3cnc(NCC(F)(F)F)nc32)cc1.
What is the InChIKey of 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GJNZFBOWLKRQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3.C21H15F4N5O2/c1-32-17-8-4-15(5-9-17)29-19-14(11-26-21(28-19)27-12-22(23,24)25)10-18(20(29)31)13-2-6-16(30)7-3-13;1-32-15-5-3-14(4-6-15)30-18-13(10-27-20(29-18)28-11-21(23,24)25)8-16(19(30)31)12-2-7-17(22)26-9-12/h2-6,8-11H,7,12H2,1H3,(H,26,27,28);2-10H,11H2,1H3,(H,27,28,29).
What are the key properties of 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 887.77 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-3-pyridinyl)-8-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one;8-(4-methoxyphenyl)-6-(4-oxocyclohexa-1,5-dien-1-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 167574807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).