6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one

C42H26F10N10O6 — CID 139401492

IUPAC6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Nc5ccc6c(c5)OC(F)(F)O6)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OC(F)(F)O5)n3)ccc2N1
InChIInChI=1S/C42H26F10N10O6/c43-39(44,45)25-15-54-38(58-20-4-8-30-32(12-20)68-42(51,52)66-30)61-35(25)55-17-1-5-27-23(9-17)21(13-33(63)59-27)22-14-34(64)60-28-6-2-18(10-24(22)28)57-37-53-16-26(40(46,47)48)36(62-37)56-19-3-7-29-31(11-19)67-41(49,50)65-29/h1-12,15-16,21-22H,13-14H2,(H,59,63)(H,60,64)(H2,53,56,57,62)(H2,54,55,58,61)
InChIKeyMEVAUBXZPHLPDJ-UHFFFAOYSA-N
MW956.71 g/mol
LogP10.47
Rot. Bonds9

About 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one

6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 139401492) has the molecular formula C42H26F10N10O6 and a molecular weight of 956.71 g/mol. Its IUPAC name is 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID139401492
Molecular FormulaC42H26F10N10O6
Molecular Weight956.71 g/mol
Exact Mass956.19
IUPAC Name6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Nc5ccc6c(c5)OC(F)(F)O6)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OC(F)(F)O5)n3)ccc2N1
InChIInChI=1S/C42H26F10N10O6/c43-39(44,45)25-15-54-38(58-20-4-8-30-32(12-20)68-42(51,52)66-30)61-35(25)55-17-1-5-27-23(9-17)21(13-33(63)59-27)22-14-34(64)60-28-6-2-18(10-24(22)28)57-37-53-16-26(40(46,47)48)36(62-37)56-19-3-7-29-31(11-19)67-41(49,50)65-29/h1-12,15-16,21-22H,13-14H2,(H,59,63)(H,60,64)(H2,53,56,57,62)(H2,54,55,58,61)
InChIKeyMEVAUBXZPHLPDJ-UHFFFAOYSA-N
XLogP10.47
TPSA194.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.71
LogP ≤ 510.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one (CID 139401492) is 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one is O=C1CC(C2CC(=O)Nc3ccc(Nc4nc(Nc5ccc6c(c5)OC(F)(F)O6)ncc4C(F)(F)F)cc32)c2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OC(F)(F)O5)n3)ccc2N1.
What is the InChIKey of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MEVAUBXZPHLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F10N10O6/c43-39(44,45)25-15-54-38(58-20-4-8-30-32(12-20)68-42(51,52)66-30)61-35(25)55-17-1-5-27-23(9-17)21(13-33(63)59-27)22-14-34(64)60-28-6-2-18(10-24(22)28)57-37-53-16-26(40(46,47)48)36(62-37)56-19-3-7-29-31(11-19)67-41(49,50)65-29/h1-12,15-16,21-22H,13-14H2,(H,59,63)(H,60,64)(H2,53,56,57,62)(H2,54,55,58,61).
What are the key properties of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 956.71 g/mol, XLogP of 10.47, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[6-[[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-oxo-3,4-dihydro-1H-quinolin-4-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 139401492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).