3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide

C26H25FN6O2 — CID 11547354

IUPAC3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(F)cc(N5CCCC5)c4)ccc3C)nn2)c1
InChIInChI=1S/C26H25FN6O2/c1-17-5-6-21(29-26(34)18-9-20(27)12-22(10-18)32-7-3-4-8-32)13-25(17)33-16-24(30-31-33)19-11-23(35-2)15-28-14-19/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,34)
InChIKeyVRFCRCWZLRVUES-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.64
Rot. Bonds6

About 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide

3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide (PubChem CID 11547354) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
PubChem CID11547354
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(F)cc(N5CCCC5)c4)ccc3C)nn2)c1
InChIInChI=1S/C26H25FN6O2/c1-17-5-6-21(29-26(34)18-9-20(27)12-22(10-18)32-7-3-4-8-32)13-25(17)33-16-24(30-31-33)19-11-23(35-2)15-28-14-19/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,34)
InChIKeyVRFCRCWZLRVUES-UHFFFAOYSA-N
XLogP4.64
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide (CID 11547354) is 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide is COc1cncc(-c2cn(-c3cc(NC(=O)c4cc(F)cc(N5CCCC5)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide?
The InChIKey is VRFCRCWZLRVUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-17-5-6-21(29-26(34)18-9-20(27)12-22(10-18)32-7-3-4-8-32)13-25(17)33-16-24(30-31-33)19-11-23(35-2)15-28-14-19/h5-6,9-16H,3-4,7-8H2,1-2H3,(H,29,34).
What are the key properties of 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide?
3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 472.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 11547354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).