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

C24H29F2N7O3 — CID 159396566

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

trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159396566) has the molecular formula C24H29F2N7O3 and a molecular weight of 501.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]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-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159396566
• Molecular Formula: C24H29F2N7O3
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.23
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCC(F)(F)c1ccnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
• InChI: InChI=1S/C24H29F2N7O3/c1-4-24(25,26)20-10-11-27-23(30-20)28-13-18-21(31-32-33(18)3)17-8-9-19(14(2)29-17)36-16-7-5-6-15(12-16)22(34)35/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,34,35)(H,27,28,30)/t15-,16-/m0/s1
• InChIKey: LMUJPOFGOUVQAG-HOTGVXAUSA-N
• XLogP: 4.11
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]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-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159396566) is trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]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-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]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-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCC(F)(F)c1ccnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1.

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

The InChIKey is LMUJPOFGOUVQAG-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H29F2N7O3/c1-4-24(25,26)20-10-11-27-23(30-20)28-13-18-21(31-32-33(18)3)17-8-9-19(14(2)29-17)36-16-7-5-6-15(12-16)22(34)35/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,34,35)(H,27,28,30)/t15-,16-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159396566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).