trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C28H29FN2O4 — CID 156596041

About trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596041) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• PubChem CID: 156596041
• Molecular Formula: C28H29FN2O4
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.21
• IUPAC Name: trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
• InChI: InChI=1S/C28H29FN2O4/c1-16-9-22(35-21-7-8-34-15-21)10-17(2)27(16)18-3-5-25(29)19(11-18)13-30-20-4-6-26(31-14-20)23-12-24(23)28(32)33/h3-6,9-11,14,21,23-24,30H,7-8,12-13,15H2,1-2H3,(H,32,33)/t21-,23+,24+/m1/s1
• InChIKey: YVCKNECTWXBZBO-NHTMILBNSA-N
• XLogP: 5.47
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 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) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(O[C@@H]2CCOC2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.

What is the InChIKey of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

The InChIKey is YVCKNECTWXBZBO-NHTMILBNSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-16-9-22(35-21-7-8-34-15-21)10-17(2)27(16)18-3-5-25(29)19(11-18)13-30-20-4-6-26(31-14-20)23-12-24(23)28(32)33/h3-6,9-11,14,21,23-24,30H,7-8,12-13,15H2,1-2H3,(H,32,33)/t21-,23+,24+/m1/s1.

What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).