trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H30ClN3O3S — CID 175236028

About trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 175236028) has the molecular formula C26H30ClN3O3S and a molecular weight of 500.06 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 175236028
• Molecular Formula: C26H30ClN3O3S
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.17
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2sc(Cl)cc2CNc2cc(C(C)C)ccn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H30ClN3O3S/c1-15(2)17-9-10-28-24(13-17)29-14-19-12-23(27)34-25(19)21-7-8-22(16(3)30-21)33-20-6-4-5-18(11-20)26(31)32/h7-10,12-13,15,18,20H,4-6,11,14H2,1-3H3,(H,28,29)(H,31,32)/t18-,20-/m0/s1
• InChIKey: FYTMVFIUYSGAMV-ICSRJNTNSA-N
• XLogP: 6.92
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 175236028) is trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2sc(Cl)cc2CNc2cc(C(C)C)ccn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is FYTMVFIUYSGAMV-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H30ClN3O3S/c1-15(2)17-9-10-28-24(13-17)29-14-19-12-23(27)34-25(19)21-7-8-22(16(3)30-21)33-20-6-4-5-18(11-20)26(31)32/h7-10,12-13,15,18,20H,4-6,11,14H2,1-3H3,(H,28,29)(H,31,32)/t18-,20-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 500.06 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-chloro-3-[[(4-propan-2-yl-2-pyridinyl)amino]methyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175236028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).