trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C23H18F4N2O3 — CID 142404966

IUPACtrans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(F)cc(-c2cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c(F)cc2F)cc1F
InChIInChI=1S/C23H18F4N2O3/c1-32-22-19(26)5-11(6-20(22)27)14-4-12(17(24)8-18(14)25)9-28-13-2-3-21(29-10-13)15-7-16(15)23(30)31/h2-6,8,10,15-16,28H,7,9H2,1H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyGPZNMZOICRIPHN-HOTGVXAUSA-N
MW446.40 g/mol
LogP5.11
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 142404966) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID142404966
Molecular FormulaC23H18F4N2O3
Molecular Weight446.40 g/mol
Exact Mass446.13
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(F)cc(-c2cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c(F)cc2F)cc1F
InChIInChI=1S/C23H18F4N2O3/c1-32-22-19(26)5-11(6-20(22)27)14-4-12(17(24)8-18(14)25)9-28-13-2-3-21(29-10-13)15-7-16(15)23(30)31/h2-6,8,10,15-16,28H,7,9H2,1H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyGPZNMZOICRIPHN-HOTGVXAUSA-N
XLogP5.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 142404966) is trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1c(F)cc(-c2cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c(F)cc2F)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is GPZNMZOICRIPHN-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-32-22-19(26)5-11(6-20(22)27)14-4-12(17(24)8-18(14)25)9-28-13-2-3-21(29-10-13)15-7-16(15)23(30)31/h2-6,8,10,15-16,28H,7,9H2,1H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 446.40 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-(3,5-difluoro-4-methoxyphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).