6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C23H15F6N7O2 — CID 156805183

IUPAC6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)(F)F)nc4)c3=O)cc21
InChIInChI=1S/C23H15F6N7O2/c1-35-11-33-16-4-2-12(7-17(16)35)15-6-13-8-31-21(32-10-22(24,25)26)34-19(13)36(20(15)37)14-3-5-18(30-9-14)38-23(27,28)29/h2-9,11H,10H2,1H3,(H,31,32,34)
InChIKeyXLMKZHUELVZVAP-UHFFFAOYSA-N
MW535.41 g/mol
LogP4.60
Rot. Bonds5

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

6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156805183) has the molecular formula C23H15F6N7O2 and a molecular weight of 535.41 g/mol. Its IUPAC name is 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156805183
Molecular FormulaC23H15F6N7O2
Molecular Weight535.41 g/mol
Exact Mass535.12
IUPAC Name6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)(F)F)nc4)c3=O)cc21
InChIInChI=1S/C23H15F6N7O2/c1-35-11-33-16-4-2-12(7-17(16)35)15-6-13-8-31-21(32-10-22(24,25)26)34-19(13)36(20(15)37)14-3-5-18(30-9-14)38-23(27,28)29/h2-9,11H,10H2,1H3,(H,31,32,34)
InChIKeyXLMKZHUELVZVAP-UHFFFAOYSA-N
XLogP4.60
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 156805183) is 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is Cn1cnc2ccc(-c3cc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)(F)F)nc4)c3=O)cc21.
What is the InChIKey of 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XLMKZHUELVZVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N7O2/c1-35-11-33-16-4-2-12(7-17(16)35)15-6-13-8-31-21(32-10-22(24,25)26)34-19(13)36(20(15)37)14-3-5-18(30-9-14)38-23(27,28)29/h2-9,11H,10H2,1H3,(H,31,32,34).
What are the key properties of 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 535.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156805183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).