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

C34H43Cl2FN6O5 — CID 118555303

IUPACtert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2OCCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C34H43Cl2FN6O5/c1-21-20-42(33(44)48-34(3,4)5)8-9-43(21)29-17-27(46-15-12-41-10-13-45-14-11-41)24(19-39-29)23-16-28(32(38)40-18-23)47-22(2)30-25(35)6-7-26(37)31(30)36/h6-7,16-19,21-22H,8-15,20H2,1-5H3,(H2,38,40)/t21-,22+/m0/s1
InChIKeyNAVUHIUHCGYHGI-FCHUYYIVSA-N
MW705.66 g/mol
LogP6.47
Rot. Bonds9

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

tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 118555303) has the molecular formula C34H43Cl2FN6O5 and a molecular weight of 705.66 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID118555303
Molecular FormulaC34H43Cl2FN6O5
Molecular Weight705.66 g/mol
Exact Mass704.27
IUPAC Nametert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H](Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2OCCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C34H43Cl2FN6O5/c1-21-20-42(33(44)48-34(3,4)5)8-9-43(21)29-17-27(46-15-12-41-10-13-45-14-11-41)24(19-39-29)23-16-28(32(38)40-18-23)47-22(2)30-25(35)6-7-26(37)31(30)36/h6-7,16-19,21-22H,8-15,20H2,1-5H3,(H2,38,40)/t21-,22+/m0/s1
InChIKeyNAVUHIUHCGYHGI-FCHUYYIVSA-N
XLogP6.47
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 118555303) is tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate is C[C@@H](Oc1cc(-c2cnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2OCCN2CCOCC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NAVUHIUHCGYHGI-FCHUYYIVSA-N. The full InChI is InChI=1S/C34H43Cl2FN6O5/c1-21-20-42(33(44)48-34(3,4)5)8-9-43(21)29-17-27(46-15-12-41-10-13-45-14-11-41)24(19-39-29)23-16-28(32(38)40-18-23)47-22(2)30-25(35)6-7-26(37)31(30)36/h6-7,16-19,21-22H,8-15,20H2,1-5H3,(H2,38,40)/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 705.66 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-(2-morpholin-4-ylethoxy)-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).