[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone

C25H30FN7O3 — CID 66929146

IUPAC[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H30FN7O3/c26-21-17-19(5-8-22(21)36-16-11-31-9-1-2-10-31)28-25-29-24(27)33(30-25)23(34)18-3-6-20(7-4-18)32-12-14-35-15-13-32/h3-8,17H,1-2,9-16H2,(H3,27,28,29,30)
InChIKeyIZKSSKMISWVDEJ-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.74
Rot. Bonds8

About [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone

[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (PubChem CID 66929146) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
PubChem CID66929146
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1C(=O)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H30FN7O3/c26-21-17-19(5-8-22(21)36-16-11-31-9-1-2-10-31)28-25-29-24(27)33(30-25)23(34)18-3-6-20(7-4-18)32-12-14-35-15-13-32/h3-8,17H,1-2,9-16H2,(H3,27,28,29,30)
InChIKeyIZKSSKMISWVDEJ-UHFFFAOYSA-N
XLogP2.74
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The IUPAC name of [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (CID 66929146) is [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The canonical SMILES for [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1C(=O)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The InChIKey is IZKSSKMISWVDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c26-21-17-19(5-8-22(21)36-16-11-31-9-1-2-10-31)28-25-29-24(27)33(30-25)23(34)18-3-6-20(7-4-18)32-12-14-35-15-13-32/h3-8,17H,1-2,9-16H2,(H3,27,28,29,30).
What are the key properties of [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
[5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 495.56 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 66929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).