trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C23H19F3N2O3 — CID 156596057

IUPACtrans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(F)c1
InChIInChI=1S/C23H19F3N2O3/c1-31-15-7-19(25)22(20(26)8-15)12-2-4-18(24)13(6-12)10-27-14-3-5-21(28-11-14)16-9-17(16)23(29)30/h2-8,11,16-17,27H,9-10H2,1H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyMMGMVMPUUQJZAT-IRXDYDNUSA-N
MW428.41 g/mol
LogP4.97
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596057) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596057
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(F)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(F)c1
InChIInChI=1S/C23H19F3N2O3/c1-31-15-7-19(25)22(20(26)8-15)12-2-4-18(24)13(6-12)10-27-14-3-5-21(28-11-14)16-9-17(16)23(29)30/h2-8,11,16-17,27H,9-10H2,1H3,(H,29,30)/t16-,17-/m0/s1
InChIKeyMMGMVMPUUQJZAT-IRXDYDNUSA-N
XLogP4.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.97
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-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596057) is trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is COc1cc(F)c(-c2ccc(F)c(CNc3ccc([C@H]4C[C@@H]4C(=O)O)nc3)c2)c(F)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is MMGMVMPUUQJZAT-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-31-15-7-19(25)22(20(26)8-15)12-2-4-18(24)13(6-12)10-27-14-3-5-21(28-11-14)16-9-17(16)23(29)30/h2-8,11,16-17,27H,9-10H2,1H3,(H,29,30)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 4.97, 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-(2,6-difluoro-4-methoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).