tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde

C105H113F6N17O11Si — CID 162050003

About tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde

tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 162050003) has the molecular formula C105H113F6N17O11Si and a molecular weight of 1931.24 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde
• PubChem CID: 162050003
• Molecular Formula: C105H113F6N17O11Si
• Molecular Weight: 1931.24 g/mol
• Exact Mass: 1929.85
• IUPAC Name: tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde
• SMILES: C.C#Cc1ccnc2[nH]cc(C(O)c3ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)c12.C#Cc1ccnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3)c12.C#Cc1ccnc2[nH]cc(Cc3ccc(N)nc3)c12.C#Cc1ccnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C=O)cn1.O=Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C25H28N4O5.C23H17F3N4.C18H26N2Si.C16H22N2O5.C15H12N4.C7H4F3NO.CH4/c1-8-15-11-12-26-21-19(15)17(14-28-21)20(30)16-9-10-18(27-13-16)29(22(31)33-24(2,3)4)23(32)34-25(5,6)7;1-2-17-9-10-27-22-21(17)18(14-30-22)11-16-4-7-19(28-13-16)6-3-15-5-8-20(29-12-15)23(24,25)26;1-8-16-9-11-19-18-17(16)10-12-20(18)21(13(2)3,14(4)5)15(6)7;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;1-2-11-5-6-17-15-14(11)12(9-19-15)7-10-3-4-13(16)18-8-10;8-7(9,10)6-2-1-5(4-12)3-11-6;/h1,9-14,20,30H,2-7H3,(H,26,28);1,4-5,7-10,12-14H,3,6,11H2,(H,27,30);1,9-15H,2-7H3;7-10H,1-6H3;1,3-6,8-9H,7H2,(H2,16,18)(H,17,19);1-4H;1H4
• InChIKey: YYKPLWSKHDHQIU-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 373.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.24
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde?

The IUPAC name of tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde (CID 162050003) is tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde.

What is the SMILES notation for tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde?

The canonical SMILES for tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde is C.C#Cc1ccnc2[nH]cc(C(O)c3ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3)c12.C#Cc1ccnc2[nH]cc(Cc3ccc(CCc4ccc(C(F)(F)F)nc4)nc3)c12.C#Cc1ccnc2[nH]cc(Cc3ccc(N)nc3)c12.C#Cc1ccnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C=O)cn1.O=Cc1ccc(C(F)(F)F)nc1.

What is the InChIKey of tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde?

The InChIKey is YYKPLWSKHDHQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5.C23H17F3N4.C18H26N2Si.C16H22N2O5.C15H12N4.C7H4F3NO.CH4/c1-8-15-11-12-26-21-19(15)17(14-28-21)20(30)16-9-10-18(27-13-16)29(22(31)33-24(2,3)4)23(32)34-25(5,6)7;1-2-17-9-10-27-22-21(17)18(14-30-22)11-16-4-7-19(28-13-16)6-3-15-5-8-20(29-12-15)23(24,25)26;1-8-16-9-11-19-18-17(16)10-12-20(18)21(13(2)3,14(4)5)15(6)7;1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-8-7-11(10-19)9-17-12;1-2-11-5-6-17-15-14(11)12(9-19-15)7-10-3-4-13(16)18-8-10;8-7(9,10)6-2-1-5(4-12)3-11-6;/h1,9-14,20,30H,2-7H3,(H,26,28);1,4-5,7-10,12-14H,3,6,11H2,(H,27,30);1,9-15H,2-7H3;7-10H,1-6H3;1,3-6,8-9H,7H2,(H2,16,18)(H,17,19);1-4H;1H4.

What are the key properties of tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde?

tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 1931.24 g/mol, XLogP of 22.70, 17 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine;(4-ethynylpyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;4-ethynyl-3-[[6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;methane;6-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 162050003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).