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

C30H36Cl2FN5O4 — CID 174770590

IUPACtert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCCOc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ncc1-c1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C30H36Cl2FN5O4/c1-6-40-24-14-26(38-11-10-37(17-18(38)2)29(39)42-30(3,4)5)35-16-21(24)19-13-25(28(34)36-15-19)41-12-9-20-22(31)7-8-23(33)27(20)32/h7-8,13-16,18H,6,9-12,17H2,1-5H3,(H2,34,36)/t18-/m0/s1
InChIKeyNQESJQIFGYKVBQ-SFHVURJKSA-N
MW620.55 g/mol
LogP6.64
Rot. Bonds8

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

tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 174770590) has the molecular formula C30H36Cl2FN5O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID174770590
Molecular FormulaC30H36Cl2FN5O4
Molecular Weight620.55 g/mol
Exact Mass619.21
IUPAC Nametert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCCOc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ncc1-c1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C30H36Cl2FN5O4/c1-6-40-24-14-26(38-11-10-37(17-18(38)2)29(39)42-30(3,4)5)35-16-21(24)19-13-25(28(34)36-15-19)41-12-9-20-22(31)7-8-23(33)27(20)32/h7-8,13-16,18H,6,9-12,17H2,1-5H3,(H2,34,36)/t18-/m0/s1
InChIKeyNQESJQIFGYKVBQ-SFHVURJKSA-N
XLogP6.64
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 174770590) is tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is CCOc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ncc1-c1cnc(N)c(OCCc2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NQESJQIFGYKVBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H36Cl2FN5O4/c1-6-40-24-14-26(38-11-10-37(17-18(38)2)29(39)42-30(3,4)5)35-16-21(24)19-13-25(28(34)36-15-19)41-12-9-20-22(31)7-8-23(33)27(20)32/h7-8,13-16,18H,6,9-12,17H2,1-5H3,(H2,34,36)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 620.55 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-ethoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174770590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).