US11028066, Example 90

C27H29FN6O3 — CID 118610187

IUPAC4-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]butanamide
SMILESCOC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CCCC(=O)N)N3CCC(CC3)N)C4=CC(=C(C=C4)C#N)F
InChIInChI=1S/C27H29FN6O3/c1-37-21-8-6-17(7-9-21)25-24(18-4-5-19(16-29)22(28)15-18)32-26(33-13-10-20(30)11-14-33)27(36)34(25)12-2-3-23(31)35/h4-9,15,20H,2-3,10-14,30H2,1H3,(H2,31,35)
InChIKeyOEJLBMDVHPTFDF-UHFFFAOYSA-N
MW504.60 g/mol
LogP1.30
Rot. Bonds8

About US11028066, Example 90

US11028066, Example 90 (PubChem CID 118610187) has the molecular formula C27H29FN6O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]butanamide.

Molecular Properties

Compound NameUS11028066, Example 90
PubChem CID118610187
Molecular FormulaC27H29FN6O3
Molecular Weight504.60 g/mol
Exact Mass504.23
IUPAC Name4-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]butanamide
SMILESCOC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CCCC(=O)N)N3CCC(CC3)N)C4=CC(=C(C=C4)C#N)F
InChIInChI=1S/C27H29FN6O3/c1-37-21-8-6-17(7-9-21)25-24(18-4-5-19(16-29)22(28)15-18)32-26(33-13-10-20(30)11-14-33)27(36)34(25)12-2-3-23(31)35/h4-9,15,20H,2-3,10-14,30H2,1H3,(H2,31,35)
InChIKeyOEJLBMDVHPTFDF-UHFFFAOYSA-N
XLogP1.30
TPSA138.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity958

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pulrodemstat
CID 118483201
US10023543, Example 5
CID 118490179
N-[(2-cyano-5-methoxyphenyl)methyl]-2-[6-methyl-2-oxo-3-(2-piperidin-2-ylethylamino)pyrazin-1-yl]acetamide
CID 53321021
US10023543, Example 53
CID 118483087
US10023543, Example 11
CID 118483110
US10023543, Example 38
CID 118483135
US10023543, Example 47
CID 118483137
US10023543, Example 78
CID 118483140
US10023543, Example 30
CID 118483145
US10023543, Example 31
CID 118483151
US10023543, Example 6
CID 118483159
US10023543, Example 55
CID 118483167

Frequently Asked Questions

What is the IUPAC name of US11028066, Example 90?
The IUPAC name of US11028066, Example 90 (CID 118610187) is 4-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]butanamide.
What is the SMILES notation for US11028066, Example 90?
The canonical SMILES for US11028066, Example 90 is COC1=CC=C(C=C1)C2=C(N=C(C(=O)N2CCCC(=O)N)N3CCC(CC3)N)C4=CC(=C(C=C4)C#N)F.
What is the InChIKey of US11028066, Example 90?
The InChIKey is OEJLBMDVHPTFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-37-21-8-6-17(7-9-21)25-24(18-4-5-19(16-29)22(28)15-18)32-26(33-13-10-20(30)11-14-33)27(36)34(25)12-2-3-23(31)35/h4-9,15,20H,2-3,10-14,30H2,1H3,(H2,31,35).
What are the key properties of US11028066, Example 90?
US11028066, Example 90 has a molecular weight of 504.60 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US11028066, Example 90 is sourced from PubChem (CID 118610187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).