2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C26H29FN6O2 — CID 647258

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35)
InChIKeyRMMJBQBJGCONKH-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.99
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 647258) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID647258
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C26H29FN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35)
InChIKeyRMMJBQBJGCONKH-UHFFFAOYSA-N
XLogP3.99
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 647258) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is RMMJBQBJGCONKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-5-26(2,3)28-25(35)24(22-11-8-16-31(22)4)33(19-14-12-18(27)13-15-19)23(34)17-32-21-10-7-6-9-20(21)29-30-32/h6-16,24H,5,17H2,1-4H3,(H,28,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 476.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 647258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).