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

C24H16F5N5O3 — CID 156805234

IUPAC8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(OCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIInChI=1S/C24H16F5N5O3/c1-33-12-31-18-7-2-13(9-19(18)33)17-8-14-10-30-23(36-11-24(27,28)29)32-20(14)34(21(17)35)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3
InChIKeyNXXOPZJTPMJAOD-UHFFFAOYSA-N
MW517.41 g/mol
LogP4.88
Rot. Bonds6

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

8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156805234) has the molecular formula C24H16F5N5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one
PubChem CID156805234
Molecular FormulaC24H16F5N5O3
Molecular Weight517.41 g/mol
Exact Mass517.12
IUPAC Name8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1cnc2ccc(-c3cc4cnc(OCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIInChI=1S/C24H16F5N5O3/c1-33-12-31-18-7-2-13(9-19(18)33)17-8-14-10-30-23(36-11-24(27,28)29)32-20(14)34(21(17)35)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3
InChIKeyNXXOPZJTPMJAOD-UHFFFAOYSA-N
XLogP4.88
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805218
8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[(1-methylcyclopropyl)methoxymethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 156805197
6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)-8-[6-(trifluoromethoxy)-3-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
CID 156805183
8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[2-[[1-(3-fluoropropyl)azetidin-3-yl]oxymethyl]-3-methylbenzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 166647843
8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[3-methyl-2-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)ethyl]benzimidazol-5-yl]pyrido[2,3-d]pyrimidin-7-one
CID 156805214
8-[4-(difluoromethoxy)phenyl]-2-ethoxy-6-[2-(methoxymethyl)-3-methylbenzimidazol-5-yl]pteridin-7-one
CID 167273113
4-amino-1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(3-methylbenzimidazol-5-yl)-1,5-naphthyridin-2-one
CID 177182306
4-amino-7-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-(3-methylbenzimidazol-5-yl)-1,5-naphthyridin-2-one
CID 177182169
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(1-methyl-6-oxo-3-pyridinyl)-1,8-naphthyridin-2-one
CID 155347806
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-7-methylidene-2-(2,2,2-trifluoroethoxy)-1,6-naphthyridine
CID 139552582
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(4-methoxyphenyl)-1,8-naphthyridin-2-one
CID 155347702
1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-1,8-naphthyridin-2-one
CID 155732401

Frequently Asked Questions

What is the IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one (CID 156805234) is 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)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-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one is Cn1cnc2ccc(-c3cc4cnc(OCC(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-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NXXOPZJTPMJAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N5O3/c1-33-12-31-18-7-2-13(9-19(18)33)17-8-14-10-30-23(36-11-24(27,28)29)32-20(14)34(21(17)35)15-3-5-16(6-4-15)37-22(25)26/h2-10,12,22H,11H2,1H3.
What are the key properties of 8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one?
8-[4-(difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 517.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 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-trifluoroethoxy)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156805234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).