4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile

C23H20F3N5 — CID 118152105

IUPAC4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)19-7-5-17(6-8-19)20-14-30-22(29-13-16-9-10-28-12-16)31-21(20)18-3-1-15(11-27)2-4-18/h1-8,14,16,28H,9-10,12-13H2,(H,29,30,31)/t16-/m0/s1
InChIKeyXLFAHCWFRUDOBL-INIZCTEOSA-N
MW423.44 g/mol
LogP4.72
Rot. Bonds5

About 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile

4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 118152105) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID118152105
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC Name4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)19-7-5-17(6-8-19)20-14-30-22(29-13-16-9-10-28-12-16)31-21(20)18-3-1-15(11-27)2-4-18/h1-8,14,16,28H,9-10,12-13H2,(H,29,30,31)/t16-/m0/s1
InChIKeyXLFAHCWFRUDOBL-INIZCTEOSA-N
XLogP4.72
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile (CID 118152105) is 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NC[C@H]3CCNC3)ncc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is XLFAHCWFRUDOBL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20F3N5/c24-23(25,26)19-7-5-17(6-8-19)20-14-30-22(29-13-16-9-10-28-12-16)31-21(20)18-3-1-15(11-27)2-4-18/h1-8,14,16,28H,9-10,12-13H2,(H,29,30,31)/t16-/m0/s1.
What are the key properties of 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile?
4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 423.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118152105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).