N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H20F4N6O2 — CID 171614597

IUPACN-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)/C(=C/c2ccccc2C(F)(F)F)C(=O)N3)ncc1F
InChIInChI=1S/C29H20F4N6O2/c1-2-25(40)36-23-9-5-6-10-24(23)37-26-21(30)15-34-28(39-26)35-17-11-12-22-18(14-17)19(27(41)38-22)13-16-7-3-4-8-20(16)29(31,32)33/h2-15H,1H2,(H,36,40)(H,38,41)(H2,34,35,37,39)/b19-13-
InChIKeyAPPFAINPGRZAIJ-UYRXBGFRSA-N
MW560.51 g/mol
LogP6.74
Rot. Bonds7

About N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 171614597) has the molecular formula C29H20F4N6O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID171614597
Molecular FormulaC29H20F4N6O2
Molecular Weight560.51 g/mol
Exact Mass560.16
IUPAC NameN-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)/C(=C/c2ccccc2C(F)(F)F)C(=O)N3)ncc1F
InChIInChI=1S/C29H20F4N6O2/c1-2-25(40)36-23-9-5-6-10-24(23)37-26-21(30)15-34-28(39-26)35-17-11-12-22-18(14-17)19(27(41)38-22)13-16-7-3-4-8-20(16)29(31,32)33/h2-15H,1H2,(H,36,40)(H,38,41)(H2,34,35,37,39)/b19-13-
InChIKeyAPPFAINPGRZAIJ-UYRXBGFRSA-N
XLogP6.74
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
2-fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331524
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[2-[[5-chloro-2-[[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175551792
N-[4-fluoro-3-[[5-[6-fluoro-5-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281291
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
3-[(2-fluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57305075
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 127034842
N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174465
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
2-[[2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162643259

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 171614597) is N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc3c(c2)/C(=C/c2ccccc2C(F)(F)F)C(=O)N3)ncc1F.
What is the InChIKey of N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is APPFAINPGRZAIJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C29H20F4N6O2/c1-2-25(40)36-23-9-5-6-10-24(23)37-26-21(30)15-34-28(39-26)35-17-11-12-22-18(14-17)19(27(41)38-22)13-16-7-3-4-8-20(16)29(31,32)33/h2-15H,1H2,(H,36,40)(H,38,41)(H2,34,35,37,39)/b19-13-.
What are the key properties of N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 560.51 g/mol, XLogP of 6.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 171614597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).