4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

C48H46F2N10O5 — CID 67384173

IUPAC4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.FC(F)(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H27N5O3.C22H19F2N5O2/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23;23-22(24,21-27-17-3-1-2-4-18(17)28-21)15-5-7-16(8-6-15)31-20-19(25-9-10-26-20)29-11-13-30-14-12-29/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30);1-10H,11-14H2,(H,27,28)
InChIKeyDDGZIRXCBJYJFR-UHFFFAOYSA-N
MW880.96 g/mol
LogP8.49
Rot. Bonds11

About 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone

4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 67384173) has the molecular formula C48H46F2N10O5 and a molecular weight of 880.96 g/mol. Its IUPAC name is 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
PubChem CID67384173
Molecular FormulaC48H46F2N10O5
Molecular Weight880.96 g/mol
Exact Mass880.36
IUPAC Name4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
SMILESCC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.FC(F)(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H27N5O3.C22H19F2N5O2/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23;23-22(24,21-27-17-3-1-2-4-18(17)28-21)15-5-7-16(8-6-15)31-20-19(25-9-10-26-20)29-11-13-30-14-12-29/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30);1-10H,11-14H2,(H,27,28)
InChIKeyDDGZIRXCBJYJFR-UHFFFAOYSA-N
XLogP8.49
TPSA180.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.96
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone (CID 67384173) is 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is CC(C)(O)C1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.FC(F)(c1ccc(Oc2nccnc2N2CCOCC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is DDGZIRXCBJYJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C22H19F2N5O2/c1-26(2,33)18-11-15-31(16-12-18)24-25(28-14-13-27-24)34-19-9-7-17(8-10-19)22(32)23-29-20-5-3-4-6-21(20)30-23;23-22(24,21-27-17-3-1-2-4-18(17)28-21)15-5-7-16(8-6-15)31-20-19(25-9-10-26-20)29-11-13-30-14-12-29/h3-10,13-14,18,33H,11-12,15-16H2,1-2H3,(H,29,30);1-10H,11-14H2,(H,27,28).
What are the key properties of 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone?
4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 880.96 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 67384173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).