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

C18H17BrF2N2O2 — CID 142404959

IUPACethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1c1ccc(NCc2cc(Br)c(F)cc2F)cn1
InChIInChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)17-4-3-11(9-23-17)22-8-10-5-14(19)16(21)7-15(10)20/h3-5,7,9,12-13,22H,2,6,8H2,1H3/t12?,13-/m1/s1
InChIKeyVKSCCLDSJCCFRN-ZGTCLIOFSA-N
MW411.25 g/mol
LogP4.40
Rot. Bonds6

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

ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 142404959) has the molecular formula C18H17BrF2N2O2 and a molecular weight of 411.25 g/mol. Its IUPAC name is ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID142404959
Molecular FormulaC18H17BrF2N2O2
Molecular Weight411.25 g/mol
Exact Mass410.04
IUPAC Nameethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1c1ccc(NCc2cc(Br)c(F)cc2F)cn1
InChIInChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)17-4-3-11(9-23-17)22-8-10-5-14(19)16(21)7-15(10)20/h3-5,7,9,12-13,22H,2,6,8H2,1H3/t12?,13-/m1/s1
InChIKeyVKSCCLDSJCCFRN-ZGTCLIOFSA-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'}

Analyze ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 142335665
trans-ethyl (1R,2R)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
CID 162623095
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
trans-ethyl (1R,2R)-2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 142405028
ethyl 2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 153293789
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596038
trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596030
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
CID 124561675
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596041
trans-ethyl (1S,2S)-2-[5-[[3-bromo-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]cyclopropane-1-carboxylate
CID 135262632

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate (CID 142404959) is ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1CC1c1ccc(NCc2cc(Br)c(F)cc2F)cn1.
What is the InChIKey of ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is VKSCCLDSJCCFRN-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2/c1-2-25-18(24)13-6-12(13)17-4-3-11(9-23-17)22-8-10-5-14(19)16(21)7-15(10)20/h3-5,7,9,12-13,22H,2,6,8H2,1H3/t12?,13-/m1/s1.
What are the key properties of ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate?
ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-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 ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142404959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).