2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium

C63H91F7N12O5SY-2 — CID 177002493

About 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium

2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium (PubChem CID 177002493) has the molecular formula C63H91F7N12O5SY-2 and a molecular weight of 1350.46 g/mol. Its IUPAC name is 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium.

Molecular Properties

• Compound Name: 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium
• PubChem CID: 177002493
• Molecular Formula: C63H91F7N12O5SY-2
• Molecular Weight: 1350.46 g/mol
• Exact Mass: 1349.59
• IUPAC Name: 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium
• SMILES: C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)CC(NC)C(=C)N1CCCC(N1)C(=O)OCC(C)(C)C2)C(C)OC)N1CCN(CC(F)(F)F)CC1.CC[N-]C.CN1C(C(=O)N2CC[N-]CC2)C1C1CC1.O=CCC1CCCC1.[Y]
• InChI: InChI=1S/C42H53F7N8O3S.C11H18N3O.C7H12O.C3H8N.Y/c1-25(55-13-11-54(12-14-55)22-41(44,45)46)20-51-34(27(3)59-7)17-37-30-19-40(4,5)24-60-39(58)32-9-8-10-57(53-32)26(2)33(50-6)18-38-52-35(21-61-38)29-15-28(30)36(16-31(29)43)56(37)23-42(47,48)49;1-13-9(8-2-3-8)10(13)11(15)14-6-4-12-5-7-14;8-6-5-7-3-1-2-4-7;1-3-4-2;/h15-17,20-21,27,32-33,50,53H,1-2,8-14,18-19,22-24H2,3-7H3;8-10H,2-7H2,1H3;6-7H,1-5H2;3H2,1-2H3;/q;-1;;-1;/b34-17+,51-20+
• InChIKey: XYLGCDUXGPQITJ-MYXCDRAZSA-N
• XLogP: 10.41
• TPSA: 168.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.46
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium?

The IUPAC name of 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium (CID 177002493) is 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium.

What is the SMILES notation for 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium?

The canonical SMILES for 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium is C=C(/C=N/C(=C/c1c2c3cc(c(F)cc3n1CC(F)(F)F)-c1csc(n1)CC(NC)C(=C)N1CCCC(N1)C(=O)OCC(C)(C)C2)C(C)OC)N1CCN(CC(F)(F)F)CC1.CC[N-]C.CN1C(C(=O)N2CC[N-]CC2)C1C1CC1.O=CCC1CCCC1.[Y].

What is the InChIKey of 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium?

The InChIKey is XYLGCDUXGPQITJ-MYXCDRAZSA-N. The full InChI is InChI=1S/C42H53F7N8O3S.C11H18N3O.C7H12O.C3H8N.Y/c1-25(55-13-11-54(12-14-55)22-41(44,45)46)20-51-34(27(3)59-7)17-37-30-19-40(4,5)24-60-39(58)32-9-8-10-57(53-32)26(2)33(50-6)18-38-52-35(21-61-38)29-15-28(30)36(16-31(29)43)56(37)23-42(47,48)49;1-13-9(8-2-3-8)10(13)11(15)14-6-4-12-5-7-14;8-6-5-7-3-1-2-4-7;1-3-4-2;/h15-17,20-21,27,32-33,50,53H,1-2,8-14,18-19,22-24H2,3-7H3;8-10H,2-7H2,1H3;6-7H,1-5H2;3H2,1-2H3;/q;-1;;-1;/b34-17+,51-20+;;;;.

What are the key properties of 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium?

2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium has a molecular weight of 1350.46 g/mol, XLogP of 10.41, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentylacetaldehyde;(3-cyclopropyl-1-methylaziridin-2-yl)-piperazin-4-id-1-ylmethanone;ethyl(methyl)azanide;24-fluoro-20-[(E)-3-methoxy-2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-2-enylideneamino]but-1-enyl]-17,17-dimethyl-7-(methylamino)-8-methylidene-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(24),2,5(28),19,22,25-hexaen-14-one;yttrium is sourced from PubChem (CID 177002493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).