3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

C27H22FN5O — CID 45137790

IUPAC3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3cccc(F)c3C#N)c2)nc1
InChIInChI=1S/C27H22FN5O/c1-16-7-8-26(32-13-16)20-9-19(23-5-4-6-25(28)24(23)12-29)10-21(11-20)27(34)33-17(2)22-14-30-18(3)31-15-22/h4-11,13-15,17H,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyRFRIOYTVCOLVRJ-QGZVFWFLSA-N
MW451.51 g/mol
LogP5.32
Rot. Bonds5

About 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 45137790) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
PubChem CID45137790
Molecular FormulaC27H22FN5O
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3cccc(F)c3C#N)c2)nc1
InChIInChI=1S/C27H22FN5O/c1-16-7-8-26(32-13-16)20-9-19(23-5-4-6-25(28)24(23)12-29)10-21(11-20)27(34)33-17(2)22-14-30-18(3)31-15-22/h4-11,13-15,17H,1-3H3,(H,33,34)/t17-/m1/s1
InChIKeyRFRIOYTVCOLVRJ-QGZVFWFLSA-N
XLogP5.32
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The IUPAC name of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 45137790) is 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3cccc(F)c3C#N)c2)nc1.
What is the InChIKey of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
The InChIKey is RFRIOYTVCOLVRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-16-7-8-26(32-13-16)20-9-19(23-5-4-6-25(28)24(23)12-29)10-21(11-20)27(34)33-17(2)22-14-30-18(3)31-15-22/h4-11,13-15,17H,1-3H3,(H,33,34)/t17-/m1/s1.
What are the key properties of 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?
3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 451.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-fluorophenyl)-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 45137790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).