N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H19F4N7O — CID 163281198

IUPACN-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C24H19F4N7O/c1-3-20(36)32-18-5-4-6-19(21(18)25)33-22-17(14-7-9-15(10-8-14)24(26,27)28)12-29-23(34-22)31-16-11-30-35(2)13-16/h3-13H,1H2,2H3,(H,32,36)(H2,29,31,33,34)
InChIKeyHQGFQUMLFKZMLH-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.65
Rot. Bonds7

About N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281198) has the molecular formula C24H19F4N7O and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID163281198
Molecular FormulaC24H19F4N7O
Molecular Weight497.46 g/mol
Exact Mass497.16
IUPAC NameN-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C24H19F4N7O/c1-3-20(36)32-18-5-4-6-19(21(18)25)33-22-17(14-7-9-15(10-8-14)24(26,27)28)12-29-23(34-22)31-16-11-30-35(2)13-16/h3-13H,1H2,2H3,(H,32,36)(H2,29,31,33,34)
InChIKeyHQGFQUMLFKZMLH-UHFFFAOYSA-N
XLogP5.65
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281198) is N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HQGFQUMLFKZMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O/c1-3-20(36)32-18-5-4-6-19(21(18)25)33-22-17(14-7-9-15(10-8-14)24(26,27)28)12-29-23(34-22)31-16-11-30-35(2)13-16/h3-13H,1H2,2H3,(H,32,36)(H2,29,31,33,34).
What are the key properties of N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 497.46 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).