tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde

C96H103Cl2F8IN20O11 — CID 161471163

About tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde (PubChem CID 161471163) has the molecular formula C96H103Cl2F8IN20O11 and a molecular weight of 2062.80 g/mol. Its IUPAC name is tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161471163
• Molecular Formula: C96H103Cl2F8IN20O11
• Molecular Weight: 2062.80 g/mol
• Exact Mass: 2060.64
• IUPAC Name: tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(F)cc3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.Clc1ncnc2[nH]ccc12.Fc1ccc(-n2ccc3c(Cl)ncnc32)cc1.Fc1ccc(I)cc1.N[C@H]1CCCC[C@@H]1N.O=CC(F)(F)F.O=c1[nH]cnc2c1ccn2-c1ccc(F)cc1.O=c1c2ccn(-c3ccc(F)cc3)c2ncn1CC1(O)CCNCC1
• InChI: InChI=1S/C23H27FN4O4.C18H19FN4O2.C12H7ClFN3.C12H8FN3O.C11H19NO3.C6H4ClN3.C6H4FI.C6H14N2.C2HF3O/c1-22(2,3)32-21(30)26-12-9-23(31,10-13-26)14-27-15-25-19-18(20(27)29)8-11-28(19)17-6-4-16(24)5-7-17;19-13-1-3-14(4-2-13)23-10-5-15-16(23)21-12-22(17(15)24)11-18(25)6-8-20-9-7-18;13-11-10-5-6-17(12(10)16-7-15-11)9-3-1-8(14)2-4-9;13-8-1-3-9(4-2-8)16-6-5-10-11(16)14-7-15-12(10)17;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;7-5-4-1-2-8-6(4)10-3-9-5;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6/h4-8,11,15,31H,9-10,12-14H2,1-3H3;1-5,10,12,20,25H,6-9,11H2;1-7H;1-7H,(H,14,15,17);4-8H2,1-3H3;1-3H,(H,8,9,10);1-4H;5-6H,1-4,7-8H2;1H/t;;;;;;;5-,6-;/m.......0./s1
• InChIKey: WDCHJYZISFKTRX-ITLNXCFMSA-N
• XLogP: 16.39
• TPSA: 395.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.80
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde (CID 161471163) is tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(F)cc3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CO2.Clc1ncnc2[nH]ccc12.Fc1ccc(-n2ccc3c(Cl)ncnc32)cc1.Fc1ccc(I)cc1.N[C@H]1CCCC[C@@H]1N.O=CC(F)(F)F.O=c1[nH]cnc2c1ccn2-c1ccc(F)cc1.O=c1c2ccn(-c3ccc(F)cc3)c2ncn1CC1(O)CCNCC1.

What is the InChIKey of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde?

The InChIKey is WDCHJYZISFKTRX-ITLNXCFMSA-N. The full InChI is InChI=1S/C23H27FN4O4.C18H19FN4O2.C12H7ClFN3.C12H8FN3O.C11H19NO3.C6H4ClN3.C6H4FI.C6H14N2.C2HF3O/c1-22(2,3)32-21(30)26-12-9-23(31,10-13-26)14-27-15-25-19-18(20(27)29)8-11-28(19)17-6-4-16(24)5-7-17;19-13-1-3-14(4-2-13)23-10-5-15-16(23)21-12-22(17(15)24)11-18(25)6-8-20-9-7-18;13-11-10-5-6-17(12(10)16-7-15-11)9-3-1-8(14)2-4-9;13-8-1-3-9(4-2-8)16-6-5-10-11(16)14-7-15-12(10)17;1-10(2,3)15-9(13)12-6-4-11(5-7-12)8-14-11;7-5-4-1-2-8-6(4)10-3-9-5;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8;3-2(4,5)1-6/h4-8,11,15,31H,9-10,12-14H2,1-3H3;1-5,10,12,20,25H,6-9,11H2;1-7H;1-7H,(H,14,15,17);4-8H2,1-3H3;1-3H,(H,8,9,10);1-4H;5-6H,1-4,7-8H2;1H/t;;;;;;;5-,6-;/m.......0./s1.

What are the key properties of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde has a molecular weight of 2062.80 g/mol, XLogP of 16.39, 8 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate;4-chloro-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-fluoro-4-iodobenzene;7-(4-fluorophenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one;7-(4-fluorophenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;trans-(1S,2S)-cyclohexane-1,2-diamine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161471163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).