trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

C18H19BrF2N2O2 — CID 139367409

IUPACtrans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCC2=C(F)CC(F)(Br)C=C2)nc1
InChIInChI=1S/C18H19BrF2N2O2/c1-2-25-17(24)14-7-13(14)11-3-4-16(22-9-11)23-10-12-5-6-18(19,21)8-15(12)20/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,22,23)/t13-,14+,18?/m1/s1
InChIKeyCFYHZNKOBGVVRA-RMAOKOMNSA-N
MW413.26 g/mol
LogP4.40
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 139367409) has the molecular formula C18H19BrF2N2O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID139367409
Molecular FormulaC18H19BrF2N2O2
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Nametrans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(NCC2=C(F)CC(F)(Br)C=C2)nc1
InChIInChI=1S/C18H19BrF2N2O2/c1-2-25-17(24)14-7-13(14)11-3-4-16(22-9-11)23-10-12-5-6-18(19,21)8-15(12)20/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,22,23)/t13-,14+,18?/m1/s1
InChIKeyCFYHZNKOBGVVRA-RMAOKOMNSA-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 ≤ 500413.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate (CID 139367409) is trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(NCC2=C(F)CC(F)(Br)C=C2)nc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is CFYHZNKOBGVVRA-RMAOKOMNSA-N. The full InChI is InChI=1S/C18H19BrF2N2O2/c1-2-25-17(24)14-7-13(14)11-3-4-16(22-9-11)23-10-12-5-6-18(19,21)8-15(12)20/h3-6,9,13-14H,2,7-8,10H2,1H3,(H,22,23)/t13-,14+,18?/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 413.26 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 (1S,2S)-2-[6-[(4-bromo-2,4-difluorocyclohexa-1,5-dien-1-yl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 139367409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).