trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C25H25FN2O2 — CID 156596067

IUPACtrans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H25FN2O2/c1-15(2)19-5-3-4-6-20(19)16-7-9-23(26)17(11-16)13-27-18-8-10-24(28-14-18)21-12-22(21)25(29)30/h3-11,14-15,21-22,27H,12-13H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyWZGQSQZFGFRFAT-VXKWHMMOSA-N
MW404.49 g/mol
LogP5.81
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596067) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596067
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Nametrans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1ccccc1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H25FN2O2/c1-15(2)19-5-3-4-6-20(19)16-7-9-23(26)17(11-16)13-27-18-8-10-24(28-14-18)21-12-22(21)25(29)30/h3-11,14-15,21-22,27H,12-13H2,1-2H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyWZGQSQZFGFRFAT-VXKWHMMOSA-N
XLogP5.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Lcq908
CID 53387035
US10125101, Example 27
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trans-(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxo-2-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 145976639
Ethyl 3-(4-fluoroanilino)-2-phenyl-3-pyridin-2-ylpropanoate
CID 2803848
US10919859, Example 10
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US10919859, Example 8
CID 146256913
US10919859, Example 11
CID 156596029
US10919859, Example 16
CID 156596034
US10919859, Example 18
CID 156596035
US10919859, Example 22
CID 156596039
US10919859, Example 23
CID 156596040
US10919859, Example 27
CID 156596044

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596067) is trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is CC(C)c1ccccc1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is WZGQSQZFGFRFAT-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-15(2)19-5-3-4-6-20(19)16-7-9-23(26)17(11-16)13-27-18-8-10-24(28-14-18)21-12-22(21)25(29)30/h3-11,14-15,21-22,27H,12-13H2,1-2H3,(H,29,30)/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[2-fluoro-5-(2-propan-2-ylphenyl)phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).