trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H32F2N6O4 — CID 146596099

About trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146596099) has the molecular formula C23H32F2N6O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 146596099
• Molecular Formula: C23H32F2N6O4
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.25
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNC(O)NCC2CC(F)(F)C2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C23H32F2N6O4/c1-13-19(35-16-5-3-4-15(8-16)21(32)33)7-6-17(28-13)20-18(31(2)30-29-20)12-27-22(34)26-11-14-9-23(24,25)10-14/h6-7,14-16,22,26-27,34H,3-5,8-12H2,1-2H3,(H,32,33)/t15-,16-,22?/m0/s1
• InChIKey: CUUUKZRSYIUOIF-SOOSJGDTSA-N
• XLogP: 2.21
• TPSA: 134.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146596099) is trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(O)NCC2CC(F)(F)C2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is CUUUKZRSYIUOIF-SOOSJGDTSA-N. The full InChI is InChI=1S/C23H32F2N6O4/c1-13-19(35-16-5-3-4-15(8-16)21(32)33)7-6-17(28-13)20-18(31(2)30-29-20)12-27-22(34)26-11-14-9-23(24,25)10-14/h6-7,14-16,22,26-27,34H,3-5,8-12H2,1-2H3,(H,32,33)/t15-,16-,22?/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[[[(3,3-difluorocyclobutyl)methylamino]-hydroxymethyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146596099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).