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

C31H31F3N6O4 — CID 166647843

IUPAC8-[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
SMILESCCOc1ncc2cc(-c3ccc4nc(COC5CN(CCCF)C5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C31H31F3N6O4/c1-3-42-31-35-15-20-13-24(29(41)40(28(20)37-31)21-6-8-22(9-7-21)44-30(33)34)19-5-10-25-26(14-19)38(2)27(36-25)18-43-23-16-39(17-23)12-4-11-32/h5-10,13-15,23,30H,3-4,11-12,16-18H2,1-2H3
InChIKeyXXVGHBUQOSIMLS-UHFFFAOYSA-N
MW608.62 g/mol
LogP4.89
Rot. Bonds12

About 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

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 (PubChem CID 166647843) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID166647843
Molecular FormulaC31H31F3N6O4
Molecular Weight608.62 g/mol
Exact Mass608.24
IUPAC Name8-[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
SMILESCCOc1ncc2cc(-c3ccc4nc(COC5CN(CCCF)C5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C31H31F3N6O4/c1-3-42-31-35-15-20-13-24(29(41)40(28(20)37-31)21-6-8-22(9-7-21)44-30(33)34)19-5-10-25-26(14-19)38(2)27(36-25)18-43-23-16-39(17-23)12-4-11-32/h5-10,13-15,23,30H,3-4,11-12,16-18H2,1-2H3
InChIKeyXXVGHBUQOSIMLS-UHFFFAOYSA-N
XLogP4.89
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Embibatinib
CID 146458745
[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
2-(4-ethoxybenzyl)-N,N-diethyl-1-(pyridin-2-ylmethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 22181322
2-(4-Ethoxybenzyl)-N,N-diethyl-1-(4-pyridinylmethyl)-1H-benzimidazole-5-carboxamide
CID 22181344
8-[4-(Difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805212
8-[4-(Difluoromethoxy)phenyl]-2-ethoxy-6-(3-methylbenzimidazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156805244
US10889571, Example 7
CID 146458647
US10889571, Example 4
CID 146458694
US10889571, Example 9
CID 146458713
US10889571, Example 6
CID 146458718
US10889571, Example 43
CID 146458757
US10889571, Example 61
CID 146507796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ncc2cc(-c3ccc4nc(COC5CN(CCCF)C5)n(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is XXVGHBUQOSIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4/c1-3-42-31-35-15-20-13-24(29(41)40(28(20)37-31)21-6-8-22(9-7-21)44-30(33)34)19-5-10-25-26(14-19)38(2)27(36-25)18-43-23-16-39(17-23)12-4-11-32/h5-10,13-15,23,30H,3-4,11-12,16-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 608.62 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166647843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).