8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

C24H17F5N6O2 — CID 156805212

IUPAC8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIInChI=1S/C24H17F5N6O2/c1-34-12-32-18-7-2-13(9-19(18)34)17-8-14-10-30-23(31-11-24(27,28)29)33-20(14)35(21(17)36)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3,(H,30,31,33)
InChIKeyCWZYORRGEIBTHU-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.91
Rot. Bonds6

About 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one

8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156805212) has the molecular formula C24H17F5N6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID156805212
Molecular FormulaC24H17F5N6O2
Molecular Weight516.43 g/mol
Exact Mass516.13
IUPAC Name8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIInChI=1S/C24H17F5N6O2/c1-34-12-32-18-7-2-13(9-19(18)34)17-8-14-10-30-23(31-11-24(27,28)29)33-20(14)35(21(17)36)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3,(H,30,31,33)
InChIKeyCWZYORRGEIBTHU-UHFFFAOYSA-N
XLogP4.91
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 156805212) is 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is Cn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21.
What is the InChIKey of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CWZYORRGEIBTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N6O2/c1-34-12-32-18-7-2-13(9-19(18)34)17-8-14-10-30-23(31-11-24(27,28)29)33-20(14)35(21(17)36)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3,(H,30,31,33).
What are the key properties of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 516.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156805212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).