(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone

About (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone

(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone (PubChem CID 89024329) has the molecular formula C35H38FN7O and a molecular weight of 591.74 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone.

Molecular Properties

Compound Name	(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
PubChem CID	89024329
Molecular Formula	C35H38FN7O
Molecular Weight	591.74 g/mol
Exact Mass	591.31
IUPAC Name	(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
SMILES	CCN[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc(N)c(N)c3)c3ccc(F)cc3)cc2[nH]1)c1ccccc1
InChI	InChI=1S/C35H38FN7O/c1-2-39-33(25-7-4-3-5-8-25)35(44)43-18-6-9-32(43)34-40-30-17-11-24(20-31(30)41-34)22-42(27-14-12-26(36)13-15-27)21-23-10-16-28(37)29(38)19-23/h3-5,7-8,10-17,19-20,32-33,39H,2,6,9,18,21-22,37-38H2,1H3,(H,40,41)/t32-,33+/m0/s1
InChIKey	HBTCWPLICMBKIQ-JHOUSYSJSA-N
XLogP	6.09
TPSA	116.30 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone?

The IUPAC name of (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone (CID 89024329) is (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone.

What is the SMILES notation for (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone?

The canonical SMILES for (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone is CCN[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CN(Cc3ccc(N)c(N)c3)c3ccc(F)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone?

The InChIKey is HBTCWPLICMBKIQ-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H38FN7O/c1-2-39-33(25-7-4-3-5-8-25)35(44)43-18-6-9-32(43)34-40-30-17-11-24(20-31(30)41-34)22-42(27-14-12-26(36)13-15-27)21-23-10-16-28(37)29(38)19-23/h3-5,7-8,10-17,19-20,32-33,39H,2,6,9,18,21-22,37-38H2,1H3,(H,40,41)/t32-,33+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone?

(2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone has a molecular weight of 591.74 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[6-[[N-[(3,4-diaminophenyl)methyl]-4-fluoroanilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone is sourced from PubChem (CID 89024329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).