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

C29H34Cl2FN5O4 — CID 118555360

IUPACtert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C29H34Cl2FN5O4/c1-16-15-36(28(38)41-29(3,4)5)11-12-37(16)23-10-9-21(39-6)26(35-23)18-13-22(27(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+/m0/s1
InChIKeyBXRCQTBAITYJQA-DLBZAZTESA-N
MW606.53 g/mol
LogP6.77
Rot. Bonds6

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

tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (PubChem CID 118555360) has the molecular formula C29H34Cl2FN5O4 and a molecular weight of 606.53 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
PubChem CID118555360
Molecular FormulaC29H34Cl2FN5O4
Molecular Weight606.53 g/mol
Exact Mass605.20
IUPAC Nametert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C29H34Cl2FN5O4/c1-16-15-36(28(38)41-29(3,4)5)11-12-37(16)23-10-9-21(39-6)26(35-23)18-13-22(27(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+/m0/s1
InChIKeyBXRCQTBAITYJQA-DLBZAZTESA-N
XLogP6.77
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 56.77
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-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate (CID 118555360) is tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)nc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BXRCQTBAITYJQA-DLBZAZTESA-N. The full InChI is InChI=1S/C29H34Cl2FN5O4/c1-16-15-36(28(38)41-29(3,4)5)11-12-37(16)23-10-9-21(39-6)26(35-23)18-13-22(27(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+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-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 (3S)-4-[6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-5-methoxy-2-pyridinyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118555360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).