2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C26H20F3N7O — CID 44529771

IUPAC2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3N7O/c27-26(28,29)17-6-10-18(11-7-17)32-24(37)14-16-4-8-19(9-5-16)33-25-30-13-12-23(35-25)34-21-2-1-3-22-20(21)15-31-36-22/h1-13,15H,14H2,(H,31,36)(H,32,37)(H2,30,33,34,35)
InChIKeySEOKKQHXOQKAFV-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.04
Rot. Bonds7

About 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 44529771) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID44529771
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3N7O/c27-26(28,29)17-6-10-18(11-7-17)32-24(37)14-16-4-8-19(9-5-16)33-25-30-13-12-23(35-25)34-21-2-1-3-22-20(21)15-31-36-22/h1-13,15H,14H2,(H,31,36)(H,32,37)(H2,30,33,34,35)
InChIKeySEOKKQHXOQKAFV-UHFFFAOYSA-N
XLogP6.04
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 44529771) is 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SEOKKQHXOQKAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c27-26(28,29)17-6-10-18(11-7-17)32-24(37)14-16-4-8-19(9-5-16)33-25-30-13-12-23(35-25)34-21-2-1-3-22-20(21)15-31-36-22/h1-13,15H,14H2,(H,31,36)(H,32,37)(H2,30,33,34,35).
What are the key properties of 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 503.49 g/mol, XLogP of 6.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 44529771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).