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

C27H28FN7O4 — CID 161450992

IUPACtrans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2nccc(Oc3cccc(F)c3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H28FN7O4/c1-16-23(38-19-7-3-5-17(13-19)26(36)37)10-9-21(31-16)25-22(35(2)34-33-25)15-30-27-29-12-11-24(32-27)39-20-8-4-6-18(28)14-20/h4,6,8-12,14,17,19H,3,5,7,13,15H2,1-2H3,(H,36,37)(H,29,30,32)/t17-,19-/m0/s1
InChIKeyWANJERLAZIAURL-HKUYNNGSSA-N
MW533.56 g/mol
LogP4.54
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)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-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 161450992) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID161450992
Molecular FormulaC27H28FN7O4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2nccc(Oc3cccc(F)c3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C27H28FN7O4/c1-16-23(38-19-7-3-5-17(13-19)26(36)37)10-9-21(31-16)25-22(35(2)34-33-25)15-30-27-29-12-11-24(32-27)39-20-8-4-6-18(28)14-20/h4,6,8-12,14,17,19H,3,5,7,13,15H2,1-2H3,(H,36,37)(H,29,30,32)/t17-,19-/m0/s1
InChIKeyWANJERLAZIAURL-HKUYNNGSSA-N
XLogP4.54
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)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-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 161450992) is trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)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-fluorophenoxy)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-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2nccc(Oc3cccc(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-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is WANJERLAZIAURL-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H28FN7O4/c1-16-23(38-19-7-3-5-17(13-19)26(36)37)10-9-21(31-16)25-22(35(2)34-33-25)15-30-27-29-12-11-24(32-27)39-20-8-4-6-18(28)14-20/h4,6,8-12,14,17,19H,3,5,7,13,15H2,1-2H3,(H,36,37)(H,29,30,32)/t17-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)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-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 533.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[[4-(3-fluorophenoxy)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161450992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).