tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate

C29H34Cl2FN5O4 — CID 118555348

About tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 118555348) has the molecular formula C29H34Cl2FN5O4 and a molecular weight of 606.53 g/mol. Its IUPAC name is tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 118555348
• Molecular Formula: C29H34Cl2FN5O4
• Molecular Weight: 606.53 g/mol
• Exact Mass: 605.20
• IUPAC Name: tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)nc1N1CCN(C(=O)OC(C)(C)C)CC1C
• InChI: InChI=1S/C29H34Cl2FN5O4/c1-16-15-36(28(38)41-29(3,4)5)11-12-37(16)27-22(39-6)10-9-21(35-27)18-13-23(26(33)34-14-18)40-17(2)24-19(30)7-8-20(32)25(24)31/h7-10,13-14,16-17H,11-12,15H2,1-6H3,(H2,33,34)/t16?,17-/m1/s1
• InChIKey: TUNCTDNVUMIVSO-ZYMOGRSISA-N
• XLogP: 6.77
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 118555348) is tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is COc1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)nc1N1CCN(C(=O)OC(C)(C)C)CC1C.

What is the InChIKey of tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

The InChIKey is TUNCTDNVUMIVSO-ZYMOGRSISA-N. The full InChI is InChI=1S/C29H34Cl2FN5O4/c1-16-15-36(28(38)41-29(3,4)5)11-12-37(16)27-22(39-6)10-9-21(35-27)18-13-23(26(33)34-14-18)40-17(2)24-19(30)7-8-20(32)25(24)31/h7-10,13-14,16-17H,11-12,15H2,1-6H3,(H2,33,34)/t16?,17-/m1/s1.

What are the key properties of tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 606.53 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-3-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).