N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide

C28H23F3N6O2 — CID 66547994

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N6O2/c1-3-25(38)34-16-19-8-7-18(13-22(19)28(29,30)31)26(39)35-21-9-6-17(2)24(14-21)37-27-33-12-10-23(36-27)20-5-4-11-32-15-20/h3-15H,1,16H2,2H3,(H,34,38)(H,35,39)(H,33,36,37)
InChIKeyWZPFHFCWBXTXAE-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.66
Rot. Bonds8

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 66547994) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide
PubChem CID66547994
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N6O2/c1-3-25(38)34-16-19-8-7-18(13-22(19)28(29,30)31)26(39)35-21-9-6-17(2)24(14-21)37-27-33-12-10-23(36-27)20-5-4-11-32-15-20/h3-15H,1,16H2,2H3,(H,34,38)(H,35,39)(H,33,36,37)
InChIKeyWZPFHFCWBXTXAE-UHFFFAOYSA-N
XLogP5.66
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide (CID 66547994) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide is C=CC(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WZPFHFCWBXTXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-3-25(38)34-16-19-8-7-18(13-22(19)28(29,30)31)26(39)35-21-9-6-17(2)24(14-21)37-27-33-12-10-23(36-27)20-5-4-11-32-15-20/h3-15H,1,16H2,2H3,(H,34,38)(H,35,39)(H,33,36,37).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66547994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).