2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile

C27H23F3N6O — CID 68630280

IUPAC2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile
SMILESCOc1cc(Nc2ncc(C(C#N)C3CC3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C27H23F3N6O/c1-15-13-32-25(34-15)20-10-9-19(11-23(20)37-2)35-26-33-14-22(21(12-31)16-3-4-16)24(36-26)17-5-7-18(8-6-17)27(28,29)30/h5-11,13-14,16,21H,3-4H2,1-2H3,(H,32,34)(H,33,35,36)
InChIKeyOGTSQVSVNXBEMB-UHFFFAOYSA-N
MW504.52 g/mol
LogP6.63
Rot. Bonds7

About 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile

2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile (PubChem CID 68630280) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile
PubChem CID68630280
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile
SMILESCOc1cc(Nc2ncc(C(C#N)C3CC3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1
InChIInChI=1S/C27H23F3N6O/c1-15-13-32-25(34-15)20-10-9-19(11-23(20)37-2)35-26-33-14-22(21(12-31)16-3-4-16)24(36-26)17-5-7-18(8-6-17)27(28,29)30/h5-11,13-14,16,21H,3-4H2,1-2H3,(H,32,34)(H,33,35,36)
InChIKeyOGTSQVSVNXBEMB-UHFFFAOYSA-N
XLogP6.63
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?
The IUPAC name of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile (CID 68630280) is 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?
The canonical SMILES for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile is COc1cc(Nc2ncc(C(C#N)C3CC3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1-c1ncc(C)[nH]1.
What is the InChIKey of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?
The InChIKey is OGTSQVSVNXBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-15-13-32-25(34-15)20-10-9-19(11-23(20)37-2)35-26-33-14-22(21(12-31)16-3-4-16)24(36-26)17-5-7-18(8-6-17)27(28,29)30/h5-11,13-14,16,21H,3-4H2,1-2H3,(H,32,34)(H,33,35,36).
What are the key properties of 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile?
2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile has a molecular weight of 504.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 68630280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).