tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde

C59H59Cl2F9N12O5 — CID 163623370

About tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 163623370) has the molecular formula C59H59Cl2F9N12O5 and a molecular weight of 1259.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 163623370
• Molecular Formula: C59H59Cl2F9N12O5
• Molecular Weight: 1259.09 g/mol
• Exact Mass: 1257.40
• IUPAC Name: tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4noc(C5CCNCC5)n4)c3n2)c1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C30H30ClF3N6O3.C25H22ClF3N6O.C2HF3O.C2H6/c1-30(2,3)42-29(41)39-10-8-16(9-11-39)28-37-27(38-43-28)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34;26-17-11-31-19-3-4-21(35-12-15(28)10-20(35)16-9-14(27)1-2-18(16)29)32-23(19)22(17)24-33-25(36-34-24)13-5-7-30-8-6-13;3-2(4,5)1-6;1-2/h4-7,12,14,16,18,23H,8-11,13,15H2,1-3H3;1-4,9,11,13,15,20,30H,5-8,10,12H2;1H;1-2H3/t18-,23+;15-,20+;;/m00../s1/i;;;1D
• InChIKey: HQAYPLKNZJAWSO-JWVNXPIMSA-N
• XLogP: 14.16
• TPSA: 194.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.09
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 163623370) is tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1.Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4noc(C5CCNCC5)n4)c3n2)c1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is HQAYPLKNZJAWSO-JWVNXPIMSA-N. The full InChI is InChI=1S/C30H30ClF3N6O3.C25H22ClF3N6O.C2HF3O.C2H6/c1-30(2,3)42-29(41)39-10-8-16(9-11-39)28-37-27(38-43-28)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34;26-17-11-31-19-3-4-21(35-12-15(28)10-20(35)16-9-14(27)1-2-18(16)29)32-23(19)22(17)24-33-25(36-34-24)13-5-7-30-8-6-13;3-2(4,5)1-6;1-2/h4-7,12,14,16,18,23H,8-11,13,15H2,1-3H3;1-4,9,11,13,15,20,30H,5-8,10,12H2;1H;1-2H3/t18-,23+;15-,20+;;/m00../s1/i;;;1D.

What are the key properties of tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1259.09 g/mol, XLogP of 14.16, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 163623370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).