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

C21H14F5N5O3 — CID 118905751

IUPAC6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3nc(Nc4ccc5c(c4)OC(F)(F)O5)ncc3C(F)(F)F)ccc2N1
InChIInChI=1S/C21H14F5N5O3/c22-20(23,24)13-9-27-19(29-12-3-5-15-16(8-12)34-21(25,26)33-15)31-18(13)28-11-2-4-14-10(7-11)1-6-17(32)30-14/h2-5,7-9H,1,6H2,(H,30,32)(H2,27,28,29,31)
InChIKeyPNSNFUQHHKGUOZ-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.19
Rot. Bonds4

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

6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118905751) has the molecular formula C21H14F5N5O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-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]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118905751
Molecular FormulaC21H14F5N5O3
Molecular Weight479.37 g/mol
Exact Mass479.10
IUPAC Name6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(Nc3nc(Nc4ccc5c(c4)OC(F)(F)O5)ncc3C(F)(F)F)ccc2N1
InChIInChI=1S/C21H14F5N5O3/c22-20(23,24)13-9-27-19(29-12-3-5-15-16(8-12)34-21(25,26)33-15)31-18(13)28-11-2-4-14-10(7-11)1-6-17(32)30-14/h2-5,7-9H,1,6H2,(H,30,32)(H2,27,28,29,31)
InChIKeyPNSNFUQHHKGUOZ-UHFFFAOYSA-N
XLogP5.19
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-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]-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]-3,4-dihydro-1H-quinolin-2-one (CID 118905751) is 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-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]-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]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(Nc3nc(Nc4ccc5c(c4)OC(F)(F)O5)ncc3C(F)(F)F)ccc2N1.
What is the InChIKey of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PNSNFUQHHKGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3/c22-20(23,24)13-9-27-19(29-12-3-5-15-16(8-12)34-21(25,26)33-15)31-18(13)28-11-2-4-14-10(7-11)1-6-17(32)30-14/h2-5,7-9H,1,6H2,(H,30,32)(H2,27,28,29,31).
What are the key properties of 6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one?
6-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 479.37 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118905751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).