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

C50H53FN14O6 — CID 166679592

IUPACtrans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2Nc2cccc(C3CC3)n2)ccc1O[C@H]1CC(Cn2nnc(-c3cnc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)c2CNc2nccc(-c3ccccc3F)n2)C[C@H](C(=O)O)C1
InChIInChI=1S/C50H53FN14O6/c1-27-42(17-16-39(55-27)45-46(64(3)62-61-45)59-43-13-7-12-37(57-43)30-14-15-30)70-34-21-29(20-32(23-34)49(68)69)26-65-41(25-54-50-52-19-18-38(58-50)35-10-4-5-11-36(35)51)44(60-63-65)40-24-53-47(28(2)56-40)71-33-9-6-8-31(22-33)48(66)67/h4-5,7,10-13,16-19,24,29-34H,6,8-9,14-15,20-23,25-26H2,1-3H3,(H,57,59)(H,66,67)(H,68,69)(H,52,54,58)/t29?,31-,32-,33-,34-/m0/s1
InChIKeyVBYYPSRNHJWJSF-ZTLDWJDHSA-N
MW965.06 g/mol
LogP7.74
Rot. Bonds17

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

trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166679592) has the molecular formula C50H53FN14O6 and a molecular weight of 965.06 g/mol. Its IUPAC name is trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID166679592
Molecular FormulaC50H53FN14O6
Molecular Weight965.06 g/mol
Exact Mass964.43
IUPAC Nametrans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2Nc2cccc(C3CC3)n2)ccc1O[C@H]1CC(Cn2nnc(-c3cnc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)c2CNc2nccc(-c3ccccc3F)n2)C[C@H](C(=O)O)C1
InChIInChI=1S/C50H53FN14O6/c1-27-42(17-16-39(55-27)45-46(64(3)62-61-45)59-43-13-7-12-37(57-43)30-14-15-30)70-34-21-29(20-32(23-34)49(68)69)26-65-41(25-54-50-52-19-18-38(58-50)35-10-4-5-11-36(35)51)44(60-63-65)40-24-53-47(28(2)56-40)71-33-9-6-8-31(22-33)48(66)67/h4-5,7,10-13,16-19,24,29-34H,6,8-9,14-15,20-23,25-26H2,1-3H3,(H,57,59)(H,66,67)(H,68,69)(H,52,54,58)/t29?,31-,32-,33-,34-/m0/s1
InChIKeyVBYYPSRNHJWJSF-ZTLDWJDHSA-N
XLogP7.74
TPSA255.88 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.06
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-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,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166679592) is trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2Nc2cccc(C3CC3)n2)ccc1O[C@H]1CC(Cn2nnc(-c3cnc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)c2CNc2nccc(-c3ccccc3F)n2)C[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is VBYYPSRNHJWJSF-ZTLDWJDHSA-N. The full InChI is InChI=1S/C50H53FN14O6/c1-27-42(17-16-39(55-27)45-46(64(3)62-61-45)59-43-13-7-12-37(57-43)30-14-15-30)70-34-21-29(20-32(23-34)49(68)69)26-65-41(25-54-50-52-19-18-38(58-50)35-10-4-5-11-36(35)51)44(60-63-65)40-24-53-47(28(2)56-40)71-33-9-6-8-31(22-33)48(66)67/h4-5,7,10-13,16-19,24,29-34H,6,8-9,14-15,20-23,25-26H2,1-3H3,(H,57,59)(H,66,67)(H,68,69)(H,52,54,58)/t29?,31-,32-,33-,34-/m0/s1.
What are the key properties of trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 965.06 g/mol, XLogP of 7.74, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166679592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).