(NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide

C85H95Cl5F4N22O10Si — CID 172942739

About (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide

(NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide (PubChem CID 172942739) has the molecular formula C85H95Cl5F4N22O10Si and a molecular weight of 1866.18 g/mol. Its IUPAC name is (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide.

Molecular Properties

• Compound Name: (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide
• PubChem CID: 172942739
• Molecular Formula: C85H95Cl5F4N22O10Si
• Molecular Weight: 1866.18 g/mol
• Exact Mass: 1862.57
• IUPAC Name: (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide
• SMILES: CC(=O)NCCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)ccnc2N1.CC(C)(C)OC(=O)NCCCN.C[Si](C)(C)CCOCn1c(Cl)nc2cccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c21.NCCC/N=C1/Cc2c(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)ccnc2N1.NCCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)ccnc2N1
• InChI: InChI=1S/C21H21Cl2FN4O3Si.C20H21ClFN5O2.C18H16ClFN6O2.C18H19ClFN5O.C8H18N2O2/c1-32(2,3)10-9-30-12-27-18-14(5-4-6-17(18)25-20(27)23)19-26-31-21(29)28(19)13-7-8-16(24)15(22)11-13;1-12(28)23-6-2-7-24-19-11-15-14(5-8-25-20(15)26-19)18(27-29)10-13-3-4-17(22)16(21)9-13;19-13-8-10(2-3-14(13)20)26-17(25-28-18(26)27)11-4-7-23-16-12(11)9-15(24-16)22-6-1-5-21;19-14-8-11(2-3-15(14)20)9-16(25-26)12-4-7-23-18-13(12)10-17(24-18)22-6-1-5-21;1-8(2,3)12-7(11)10-6-4-5-9/h4-8,11H,9-10,12H2,1-3H3;3-5,8-9,29H,2,6-7,10-11H2,1H3,(H,23,28)(H,24,25,26);2-4,7-8H,1,5-6,9,21H2,(H,22,23,24);2-4,7-8,26H,1,5-6,9-10,21H2,(H,22,23,24);4-6,9H2,1-3H3,(H,10,11)/b;27-18+;;25-16+
• InChIKey: JKYDVEHPBVWQAL-QUXCMAPJSA-N
• XLogP: 15.05
• TPSA: 445.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.18
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide?

The IUPAC name of (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide (CID 172942739) is (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide.

What is the SMILES notation for (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide?

The canonical SMILES for (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide is CC(=O)NCCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)ccnc2N1.CC(C)(C)OC(=O)NCCCN.C[Si](C)(C)CCOCn1c(Cl)nc2cccc(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)c21.NCCC/N=C1/Cc2c(-c3noc(=O)n3-c3ccc(F)c(Cl)c3)ccnc2N1.NCCC/N=C1\Cc2c(/C(Cc3ccc(F)c(Cl)c3)=N/O)ccnc2N1.

What is the InChIKey of (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide?

The InChIKey is JKYDVEHPBVWQAL-QUXCMAPJSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O3Si.C20H21ClFN5O2.C18H16ClFN6O2.C18H19ClFN5O.C8H18N2O2/c1-32(2,3)10-9-30-12-27-18-14(5-4-6-17(18)25-20(27)23)19-26-31-21(29)28(19)13-7-8-16(24)15(22)11-13;1-12(28)23-6-2-7-24-19-11-15-14(5-8-25-20(15)26-19)18(27-29)10-13-3-4-17(22)16(21)9-13;19-13-8-10(2-3-14(13)20)26-17(25-28-18(26)27)11-4-7-23-16-12(11)9-15(24-16)22-6-1-5-21;19-14-8-11(2-3-15(14)20)9-16(25-26)12-4-7-23-18-13(12)10-17(24-18)22-6-1-5-21;1-8(2,3)12-7(11)10-6-4-5-9/h4-8,11H,9-10,12H2,1-3H3;3-5,8-9,29H,2,6-7,10-11H2,1H3,(H,23,28)(H,24,25,26);2-4,7-8H,1,5-6,9,21H2,(H,22,23,24);2-4,7-8,26H,1,5-6,9-10,21H2,(H,22,23,24);4-6,9H2,1-3H3,(H,10,11)/b;27-18+;;25-16+;.

What are the key properties of (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide?

(NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide has a molecular weight of 1866.18 g/mol, XLogP of 15.05, 28 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-2-(3-chloro-4-fluorophenyl)ethylidene]hydroxylamine;3-[2-(3-aminopropylimino)-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;tert-butyl N-(3-aminopropyl)carbamate;4-(3-chloro-4-fluorophenyl)-3-[2-chloro-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-1,2,4-oxadiazol-5-one;N-[3-[[4-[(E)-C-[(3-chloro-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-ylidene]amino]propyl]acetamide is sourced from PubChem (CID 172942739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).