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CFVODBKZUJWAAC-UHFFFAOYSA-N

C25H22F3N5O2 — CID 118696976

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(4-methylphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(F)(F)F)cc5)cc34)C2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16-2-4-17(5-3-16)11-29-24(34)20-12-32(13-20)23-22-10-19(14-33(22)31-15-30-23)18-6-8-21(9-7-18)35-25(26,27)28/h2-10,14-15,20H,11-13H2,1H3,(H,29,34)
InChIKeyCFVODBKZUJWAAC-UHFFFAOYSA-N
MW481.48 g/mol
LogP4.36
Rot. Bonds6

About CFVODBKZUJWAAC-UHFFFAOYSA-N

CFVODBKZUJWAAC-UHFFFAOYSA-N (PubChem CID 118696976) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameCFVODBKZUJWAAC-UHFFFAOYSA-N
PubChem CID118696976
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(F)(F)F)cc5)cc34)C2)cc1
InChIInChI=1S/C25H22F3N5O2/c1-16-2-4-17(5-3-16)11-29-24(34)20-12-32(13-20)23-22-10-19(14-33(22)31-15-30-23)18-6-8-21(9-7-18)35-25(26,27)28/h2-10,14-15,20H,11-13H2,1H3,(H,29,34)
InChIKeyCFVODBKZUJWAAC-UHFFFAOYSA-N
XLogP4.36
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CFVODBKZUJWAAC-UHFFFAOYSA-N?
The IUPAC name of CFVODBKZUJWAAC-UHFFFAOYSA-N (CID 118696976) is N-[(4-methylphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for CFVODBKZUJWAAC-UHFFFAOYSA-N?
The canonical SMILES for CFVODBKZUJWAAC-UHFFFAOYSA-N is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(OC(F)(F)F)cc5)cc34)C2)cc1.
What is the InChIKey of CFVODBKZUJWAAC-UHFFFAOYSA-N?
The InChIKey is CFVODBKZUJWAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-16-2-4-17(5-3-16)11-29-24(34)20-12-32(13-20)23-22-10-19(14-33(22)31-15-30-23)18-6-8-21(9-7-18)35-25(26,27)28/h2-10,14-15,20H,11-13H2,1H3,(H,29,34).
What are the key properties of CFVODBKZUJWAAC-UHFFFAOYSA-N?
CFVODBKZUJWAAC-UHFFFAOYSA-N has a molecular weight of 481.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CFVODBKZUJWAAC-UHFFFAOYSA-N is sourced from PubChem (CID 118696976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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