2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

C53H57N13O4 — CID 161274236

IUPAC2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CNCC(=O)O)cc2)no1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3=CCNCC3)cc2)o1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H25N7O.C26H24N6O3.4H2/c1-17-24(32-22(15-31-17)21-10-13-30-23(14-21)27(2,3)16-28)26-34-33-25(35-26)20-6-4-18(5-7-20)19-8-11-29-12-9-19;1-16-25(31-21(13-30-16)19-8-9-29-23(10-19)26(2,3)15-27)22-11-20(32-35-22)18-6-4-17(5-7-18)12-28-14-24(33)34;;;;/h4-8,10,13-15,29H,9,11-12H2,1-3H3;4-11,13,28H,12,14H2,1-3H3,(H,33,34);4*1H
InChIKeyVEFLMVXAZDCXLO-UHFFFAOYSA-N
MW940.13 g/mol
LogP9.87
Rot. Bonds13

About 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen

2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (PubChem CID 161274236) has the molecular formula C53H57N13O4 and a molecular weight of 940.13 g/mol. Its IUPAC name is 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
PubChem CID161274236
Molecular FormulaC53H57N13O4
Molecular Weight940.13 g/mol
Exact Mass939.47
IUPAC Name2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CNCC(=O)O)cc2)no1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3=CCNCC3)cc2)o1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H25N7O.C26H24N6O3.4H2/c1-17-24(32-22(15-31-17)21-10-13-30-23(14-21)27(2,3)16-28)26-34-33-25(35-26)20-6-4-18(5-7-20)19-8-11-29-12-9-19;1-16-25(31-21(13-30-16)19-8-9-29-23(10-19)26(2,3)15-27)22-11-20(32-35-22)18-6-4-17(5-7-18)12-28-14-24(33)34;;;;/h4-8,10,13-15,29H,9,11-12H2,1-3H3;4-11,13,28H,12,14H2,1-3H3,(H,33,34);4*1H
InChIKeyVEFLMVXAZDCXLO-UHFFFAOYSA-N
XLogP9.87
TPSA251.23 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.13
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The IUPAC name of 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen (CID 161274236) is 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen.
What is the SMILES notation for 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The canonical SMILES for 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(CNCC(=O)O)cc2)no1.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1nnc(-c2ccc(C3=CCNCC3)cc2)o1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
The InChIKey is VEFLMVXAZDCXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O.C26H24N6O3.4H2/c1-17-24(32-22(15-31-17)21-10-13-30-23(14-21)27(2,3)16-28)26-34-33-25(35-26)20-6-4-18(5-7-20)19-8-11-29-12-9-19;1-16-25(31-21(13-30-16)19-8-9-29-23(10-19)26(2,3)15-27)22-11-20(32-35-22)18-6-4-17(5-7-18)12-28-14-24(33)34;;;;/h4-8,10,13-15,29H,9,11-12H2,1-3H3;4-11,13,28H,12,14H2,1-3H3,(H,33,34);4*1H.
What are the key properties of 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen?
2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen has a molecular weight of 940.13 g/mol, XLogP of 9.87, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[6-[2-(2-cyanopropan-2-yl)-4-pyridinyl]-3-methylpyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]acetic acid;2-methyl-2-[4-[5-methyl-6-[5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]propanenitrile;molecular hydrogen is sourced from PubChem (CID 161274236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).