trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

C18H17BrF2N2O2 — CID 142335665

IUPACtrans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cc(Br)c(F)cc2F)nc1
InChIInChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)10-3-4-17(22-8-10)23-9-11-5-14(19)16(21)7-15(11)20/h3-5,7-8,12-13H,2,6,9H2,1H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyJHQNTALOVOZSHN-QWHCGFSZSA-N
MW411.25 g/mol
LogP4.40
Rot. Bonds6

About trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 142335665) has the molecular formula C18H17BrF2N2O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID142335665
Molecular FormulaC18H17BrF2N2O2
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Nametrans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cc(Br)c(F)cc2F)nc1
InChIInChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)10-3-4-17(22-8-10)23-9-11-5-14(19)16(21)7-15(11)20/h3-5,7-8,12-13H,2,6,9H2,1H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyJHQNTALOVOZSHN-QWHCGFSZSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (CID 142335665) is trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(NCc2cc(Br)c(F)cc2F)nc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is JHQNTALOVOZSHN-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)10-3-4-17(22-8-10)23-9-11-5-14(19)16(21)7-15(11)20/h3-5,7-8,12-13H,2,6,9H2,1H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 411.25 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).