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

C26H31F2N7O3 — CID 162240060

About trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 162240060) has the molecular formula C26H31F2N7O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 162240060
• Molecular Formula: C26H31F2N7O3
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.25
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNc2nccc(C3(C)CC(F)(F)C3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H31F2N7O3/c1-15-20(38-17-6-4-5-16(11-17)23(36)37)8-7-18(31-15)22-19(35(3)34-33-22)12-30-24-29-10-9-21(32-24)25(2)13-26(27,28)14-25/h7-10,16-17H,4-6,11-14H2,1-3H3,(H,36,37)(H,29,30,32)/t16-,17-/m0/s1
• InChIKey: ZWORRQXYRTXARG-IRXDYDNUSA-N
• XLogP: 4.30
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.30
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-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 162240060) is trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2nccc(C3(C)CC(F)(F)C3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is ZWORRQXYRTXARG-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H31F2N7O3/c1-15-20(38-17-6-4-5-16(11-17)23(36)37)8-7-18(31-15)22-19(35(3)34-33-22)12-30-24-29-10-9-21(32-24)25(2)13-26(27,28)14-25/h7-10,16-17H,4-6,11-14H2,1-3H3,(H,36,37)(H,29,30,32)/t16-,17-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 4.30, 8 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-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162240060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).